CID 135493923

Nsc681974

Structural Information

Molecular Formula
C28H25N7O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C28H25N7O3/c1-20-19-24(35(17-5-15-29)18-6-16-30)13-14-25(20)26(33-34-27(36)21-7-3-2-4-8-21)32-31-23-11-9-22(10-12-23)28(37)38/h2-4,7-14,19H,5-6,17-18H2,1H3,(H,34,36)(H,37,38)/b32-31?,33-26-
InChIKey
CXRMBSIXGHDRIL-DDDMTKIUSA-N
Compound name
4-[[(Z)-N-benzamido-C-[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]carbonimidoyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.20187 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.20915 231.3
[M+Na]+ 530.19109 235.7
[M-H]- 506.19459 236.5
[M+NH4]+ 525.23569 233.6
[M+K]+ 546.16503 230.6
[M+H-H2O]+ 490.19913 211.0
[M+HCOO]- 552.20007 244.3
[M+CH3COO]- 566.21572 265.3
[M+Na-2H]- 528.17654 227.1
[M]+ 507.20132 223.0
[M]- 507.20242 223.0
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.