CID 460443

Mcs-667

Structural Information

Molecular Formula
C20H32N4O3
SMILES
CCCN(CCCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)NC
InChI
InChI=1S/C20H32N4O3/c1-4-13-24(20(27)21-3)14-9-8-12-18(23-16(2)25)19(26)22-15-17-10-6-5-7-11-17/h5-7,10-11,18H,4,8-9,12-15H2,1-3H3,(H,21,27)(H,22,26)(H,23,25)/t18-/m0/s1
InChIKey
PGEYDFDYTWAVDU-SFHVURJKSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[methylcarbamoyl(propyl)amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.24744 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.25472 197.3
[M+Na]+ 399.23666 196.4
[M-H]- 375.24016 200.4
[M+NH4]+ 394.28126 208.0
[M+K]+ 415.21060 195.7
[M+H-H2O]+ 359.24470 187.6
[M+HCOO]- 421.24564 219.9
[M+CH3COO]- 435.26129 232.4
[M+Na-2H]- 397.22211 195.4
[M]+ 376.24689 198.6
[M]- 376.24799 198.6
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.