CID 73364

Calpeptin

Structural Information

Molecular Formula
C20H30N2O4
SMILES
CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
InChIKey
PGGUOGKHUUUWAF-ROUUACIJSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

310
References

1125
Patents

362.22055 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.22783 193.0
[M+Na]+ 385.20977 193.3
[M-H]- 361.21327 194.7
[M+NH4]+ 380.25437 204.1
[M+K]+ 401.18371 192.0
[M+H-H2O]+ 345.21781 184.3
[M+HCOO]- 407.21875 212.3
[M+CH3COO]- 421.23440 222.3
[M+Na-2H]- 383.19522 189.9
[M]+ 362.22000 195.5
[M]- 362.22110 195.5
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