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]+ 466.244876 215.9
[M+Na]+ 488.226818 213.8
[M-H]- 464.230324 224.2
[M+NH4]+ 483.271423 222.8
[M+K]+ 504.200758 213.8
[M+H-H2O]+ 448.234860 203.8
[M+HCOO]- 510.235801 241.6
[M+CH3COO]- 524.251451 254.2
[M+Na-2H]- 486.212266 215.0
[M]+ 465.23705142 218.7
[M]- 465.23814858 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.