CID 460455

Mcs-685

Structural Information

Molecular Formula
C20H31ClN4O3
SMILES
CCCN(CCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)NCCCl
InChI
InChI=1S/C20H31ClN4O3/c1-3-13-25(20(28)22-12-11-21)14-7-10-18(24-16(2)26)19(27)23-15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,22,28)(H,23,27)(H,24,26)/t18-/m0/s1
InChIKey
GFIALRWOPLHHDK-SFHVURJKSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[2-chloroethylcarbamoyl(propyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.20847 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.21575 204.1
[M+Na]+ 433.19769 204.1
[M-H]- 409.20119 207.2
[M+NH4]+ 428.24229 214.4
[M+K]+ 449.17163 201.4
[M+H-H2O]+ 393.20573 195.5
[M+HCOO]- 455.20667 222.5
[M+CH3COO]- 469.22232 235.8
[M+Na-2H]- 431.18314 201.8
[M]+ 410.20792 207.8
[M]- 410.20902 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.