CID 103535

Chymostatin

Structural Information

Molecular Formula
C31H41N7O6
SMILES
CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)
InChIKey
MRXDGVXSWIXTQL-UHFFFAOYSA-N
Compound name
2-[[1-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

450
References

13774
Patents

607.3118 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31908 234.8
[M+Na]+ 630.30102 234.4
[M+NH4]+ 625.34562 232.5
[M+K]+ 646.27496 235.8
[M-H]- 606.30452 235.1
[M+Na-2H]- 628.28647 235.4
[M]+ 607.31125 233.3
[M]- 607.31235 233.3
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

patents stripe