CID 37817

Antipain

Structural Information

Molecular Formula
C27H44N10O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1
InChIKey
SDNYTAYICBFYFH-TUFLPTIASA-N
Compound name
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

187
References

11936
Patents

604.34454 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.35182 244.5
[M+Na]+ 627.33376 242.9
[M-H]- 603.33726 245.7
[M+NH4]+ 622.37836 246.9
[M+K]+ 643.30770 243.8
[M+H-H2O]+ 587.34180 224.5
[M+HCOO]- 649.34274 247.8
[M+CH3COO]- 663.35839 290.4
[M+Na-2H]- 625.31921 284.8
[M]+ 604.34399 283.9
[M]- 604.34509 283.9
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

patents stripe