CID 460442

Mcs-665

Structural Information

Molecular Formula
C23H29N5O4
SMILES
CC(=O)N[C@@H](CCCN(CC1=CC=CC=C1)C(=O)N(C)N=O)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C23H29N5O4/c1-18(29)25-21(22(30)24-16-19-10-5-3-6-11-19)14-9-15-28(23(31)27(2)26-32)17-20-12-7-4-8-13-20/h3-8,10-13,21H,9,14-17H2,1-2H3,(H,24,30)(H,25,29)/t21-/m0/s1
InChIKey
QSHJJUVAJQXCIT-NRFANRHFSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[benzyl-[methyl(nitroso)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.22195 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.22923 208.2
[M+Na]+ 462.21117 206.7
[M-H]- 438.21467 217.0
[M+NH4]+ 457.25577 216.3
[M+K]+ 478.18511 207.7
[M+H-H2O]+ 422.21921 196.4
[M+HCOO]- 484.22015 234.4
[M+CH3COO]- 498.23580 249.1
[M+Na-2H]- 460.19662 208.3
[M]+ 439.22140 211.0
[M]- 439.22250 211.0
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.