CID 456427

Chembl356841

Structural Information

Molecular Formula
C20H30N2O4
SMILES
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C20H30N2O4/c1-14(2)10-17(12-23)21-19(24)18(11-15(3)4)22-20(25)26-13-16-8-6-5-7-9-16/h5-9,12,14-15,17-18H,10-11,13H2,1-4H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
InChIKey
YURCDSVPGYKHDQ-ROUUACIJSA-N
Compound name
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

133
Patents

362.22055 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.22783 193.0
[M+Na]+ 385.20977 193.1
[M-H]- 361.21327 194.8
[M+NH4]+ 380.25437 204.1
[M+K]+ 401.18371 192.4
[M+H-H2O]+ 345.21781 184.6
[M+HCOO]- 407.21875 211.4
[M+CH3COO]- 421.23440 223.2
[M+Na-2H]- 383.19522 188.7
[M]+ 362.22000 194.9
[M]- 362.22110 194.9
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