CID 370688

Nsc644075

Structural Information

Molecular Formula
C25H31N5O4
SMILES
CC(=O)NC(CCCN(CC1=CC=CC=C1)C(=O)N(CC=C)N=O)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C25H31N5O4/c1-3-16-30(28-34)25(33)29(19-22-13-8-5-9-14-22)17-10-15-23(27-20(2)31)24(32)26-18-21-11-6-4-7-12-21/h3-9,11-14,23H,1,10,15-19H2,2H3,(H,26,32)(H,27,31)
InChIKey
XPIGKGDGEODQOI-UHFFFAOYSA-N
Compound name
2-acetamido-N-benzyl-5-[benzyl-[nitroso(prop-2-enyl)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.2376 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.24488 215.9
[M+Na]+ 488.22682 213.8
[M-H]- 464.23032 224.2
[M+NH4]+ 483.27142 222.8
[M+K]+ 504.20076 213.8
[M+H-H2O]+ 448.23486 203.8
[M+HCOO]- 510.23580 241.6
[M+CH3COO]- 524.25145 254.2
[M+Na-2H]- 486.21227 215.0
[M]+ 465.23705 218.7
[M]- 465.23815 218.7
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.