CID 5466727

Nsc641837

Structural Information

Molecular Formula
C24H40N7O6
SMILES
CCCCN(CCCC)CC(/C(=N/NC(=O)C[N+](C)(C)C)/C)C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C24H39N7O6/c1-7-9-13-28(14-10-8-2)16-20(18(3)26-27-23(32)17-31(4,5)6)24(33)25-21-12-11-19(29(34)35)15-22(21)30(36)37/h11-12,15,20H,7-10,13-14,16-17H2,1-6H3,(H-,25,27,32,33)/p+1/b26-18+
InChIKey
UOAMPZWVUJHLKD-NLRVBDNBSA-O
Compound name
[2-[(2E)-2-[3-[(dibutylamino)methyl]-4-(2,4-dinitroanilino)-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.304 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.31128 267.5
[M+Na]+ 545.29322 281.4
[M-H]- 521.29672 282.3
[M+NH4]+ 540.33782 280.5
[M+K]+ 561.26716 275.3
[M+H-H2O]+ 505.30126 248.6
[M+HCOO]- 567.30220 272.4
[M+CH3COO]- 581.31785 245.1
[M+Na-2H]- 543.27867 258.3
[M]+ 522.30345 251.9
[M]- 522.30455 251.9
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.