CID 16073106

Kkkklvlptlfff

Structural Information

Molecular Formula
C83H133N17O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N)O
InChI
InChI=1S/C83H133N17O15/c1-50(2)44-62(75(106)93-64(47-55-28-13-10-14-29-55)76(107)94-65(48-56-30-15-11-16-31-56)77(108)97-67(83(114)115)49-57-32-17-12-18-33-57)95-81(112)70(54(9)101)99-79(110)68-38-27-43-100(68)82(113)66(46-52(5)6)96-80(111)69(53(7)8)98-78(109)63(45-51(3)4)92-74(105)61(37-22-26-42-87)91-73(104)60(36-21-25-41-86)90-72(103)59(35-20-24-40-85)89-71(102)58(88)34-19-23-39-84/h10-18,28-33,50-54,58-70,101H,19-27,34-49,84-88H2,1-9H3,(H,89,102)(H,90,103)(H,91,104)(H,92,105)(H,93,106)(H,94,107)(H,95,112)(H,96,111)(H,97,108)(H,98,109)(H,99,110)(H,114,115)/t54-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+/m1/s1
InChIKey
UWSTVUKOZFUGFL-GZHKBPSESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1608.0167 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1609.0240 401.3
[M+Na]+ 1631.0059 387.0
[M-H]- 1607.0094 410.7
[M+NH4]+ 1626.0505 398.2
[M+K]+ 1646.9799 388.9
[M+H-H2O]+ 1591.0140 368.3
[M+HCOO]- 1653.0149 394.4
[M+CH3COO]- 1667.0306 392.8
[M+Na-2H]- 1628.9914 445.7
[M]+ 1608.0162 413.9
[M]- 1608.0172 413.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.