CID 460457

Mcs-688

Structural Information

Molecular Formula
C20H30ClN5O4
SMILES
CCCN(CCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(CCCl)N=O
InChI
InChI=1S/C20H30ClN5O4/c1-3-12-25(20(29)26(24-30)14-11-21)13-7-10-18(23-16(2)27)19(28)22-15-17-8-5-4-6-9-17/h4-6,8-9,18H,3,7,10-15H2,1-2H3,(H,22,28)(H,23,27)/t18-/m0/s1
InChIKey
MFPSFAAJUFMIGH-SFHVURJKSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[[2-chloroethyl(nitroso)carbamoyl]-propylamino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.19864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.20592 209.6
[M+Na]+ 462.18786 209.4
[M-H]- 438.19136 215.5
[M+NH4]+ 457.23246 219.4
[M+K]+ 478.16180 209.3
[M+H-H2O]+ 422.19590 200.1
[M+HCOO]- 484.19684 231.3
[M+CH3COO]- 498.21249 247.8
[M+Na-2H]- 460.17331 207.7
[M]+ 439.19809 216.4
[M]- 439.19919 216.4
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.