CID 16073102

Kkkklllatlfff

Structural Information

Molecular Formula
C82H133N17O15
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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(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/C82H133N17O15/c1-49(2)42-62(93-77(108)64(44-51(5)6)94-76(107)63(43-50(3)4)92-74(105)61(37-23-27-41-86)91-73(104)60(36-22-26-40-85)90-72(103)59(35-21-25-39-84)89-71(102)58(87)34-20-24-38-83)75(106)88-53(9)70(101)99-69(54(10)100)81(112)97-65(45-52(7)8)78(109)95-66(46-55-28-14-11-15-29-55)79(110)96-67(47-56-30-16-12-17-31-56)80(111)98-68(82(113)114)48-57-32-18-13-19-33-57/h11-19,28-33,49-54,58-69,100H,20-27,34-48,83-87H2,1-10H3,(H,88,106)(H,89,102)(H,90,103)(H,91,104)(H,92,105)(H,93,108)(H,94,107)(H,95,109)(H,96,110)(H,97,112)(H,98,111)(H,99,101)(H,113,114)/t53-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
InChIKey
UPOJOMQNHSWYRO-RKRXTALMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]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

1596.0167 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1597.0240 399.0
[M+Na]+ 1619.0059 383.6
[M-H]- 1595.0094 408.3
[M+NH4]+ 1614.0505 395.3
[M+K]+ 1634.9799 384.1
[M+H-H2O]+ 1579.0140 366.7
[M+HCOO]- 1641.0149 391.6
[M+CH3COO]- 1655.0306 390.1
[M+Na-2H]- 1616.9914 445.4
[M]+ 1596.0162 407.3
[M]- 1596.0172 407.3
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.