CID 16186484

Kkkkllaaflfff

Structural Information

Molecular Formula
C84H129N17O14
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)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](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C84H129N17O14/c1-52(2)45-65(97-79(109)66(46-53(3)4)96-77(107)64(40-24-28-44-88)94-76(106)63(39-23-27-43-87)93-75(105)62(38-22-26-42-86)92-74(104)61(89)37-21-25-41-85)78(108)91-55(7)72(102)90-56(8)73(103)95-68(48-57-29-13-9-14-30-57)81(111)98-67(47-54(5)6)80(110)99-69(49-58-31-15-10-16-32-58)82(112)100-70(50-59-33-17-11-18-34-59)83(113)101-71(84(114)115)51-60-35-19-12-20-36-60/h9-20,29-36,52-56,61-71H,21-28,37-51,85-89H2,1-8H3,(H,90,102)(H,91,108)(H,92,104)(H,93,105)(H,94,106)(H,95,103)(H,96,107)(H,97,109)(H,98,111)(H,99,110)(H,100,112)(H,101,113)(H,114,115)/t55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
InChIKey
UDUPBVZPSDDCAP-HJESLLSGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]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

1599.9905 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1600.9978 390.6
[M+Na]+ 1622.9797 377.7
[M-H]- 1598.9832 400.3
[M+NH4]+ 1618.0243 388.2
[M+K]+ 1638.9537 377.8
[M+H-H2O]+ 1582.9878 358.4
[M+HCOO]- 1644.9887 384.8
[M+CH3COO]- 1659.0044 383.5
[M+Na-2H]- 1620.9652 438.7
[M]+ 1599.9900 406.2
[M]- 1599.9910 406.2
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.