CID 4052643

Chymotrypsin

Structural Information

Molecular Formula
C23H25N5O8
SMILES
C1=CC=C(C=C1)CC(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O
InChI
InChI=1S/C23H25N5O8/c29-19(10-11-22(32)33)24-13-20(30)25-14-21(31)27-18(12-15-4-2-1-3-5-15)23(34)26-16-6-8-17(9-7-16)28(35)36/h1-9,18H,10-14H2,(H,24,29)(H,25,30)(H,26,34)(H,27,31)(H,32,33)
InChIKey
CFYIUBWVKZQDOG-UHFFFAOYSA-N
Compound name
4-[[2-[[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14827
References

1711
Patents

499.17032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17760 209.4
[M+Na]+ 522.15954 212.5
[M+NH4]+ 517.20414 209.0
[M+K]+ 538.13348 214.6
[M-H]- 498.16304 210.3
[M+Na-2H]- 520.14499 210.7
[M]+ 499.16977 208.7
[M]- 499.17087 208.7
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