CID 460439

Mcs-661

Structural Information

Molecular Formula
C19H30N4O3
SMILES
CCCN(CCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)NC
InChI
InChI=1S/C19H30N4O3/c1-4-12-23(19(26)20-3)13-8-11-17(22-15(2)24)18(25)21-14-16-9-6-5-7-10-16/h5-7,9-10,17H,4,8,11-14H2,1-3H3,(H,20,26)(H,21,25)(H,22,24)/t17-/m0/s1
InChIKey
BTYPDZABXZNZBG-KRWDZBQOSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[methylcarbamoyl(propyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.23178 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23906 192.9
[M+Na]+ 385.22100 192.4
[M-H]- 361.22450 196.1
[M+NH4]+ 380.26560 204.1
[M+K]+ 401.19494 192.0
[M+H-H2O]+ 345.22904 183.3
[M+HCOO]- 407.22998 215.9
[M+CH3COO]- 421.24563 229.5
[M+Na-2H]- 383.20645 191.5
[M]+ 362.23123 193.8
[M]- 362.23233 193.8
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

No patent data available for this compound.