CID 9895697

Z-devd-cmk

Structural Information

Molecular Formula
C27H35ClN4O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C27H35ClN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)/t16-,17-,18-,23-/m0/s1
InChIKey
GRXANEWUMQJHCJ-ORQYLMBXSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-carboxy-4-chloro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

0
Patents

642.19403 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.20131 226.1
[M+Na]+ 665.18325 240.5
[M-H]- 641.18675 245.6
[M+NH4]+ 660.22785 242.3
[M+K]+ 681.15719 234.4
[M+H-H2O]+ 625.19129 229.5
[M+HCOO]- 687.19223 207.3
[M+CH3COO]- 701.20788 270.6
[M+Na-2H]- 663.16870 254.3
[M]+ 642.19348 220.2
[M]- 642.19458 220.2
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.