CID 6330884

Nsc630313

Structural Information

Molecular Formula
C27H37N4O7
SMILES
C[N+](C)(C)CC(=O)N/N=C(\CCCC(=O)NC1=C(C=CC(=C1)OC)OC)/CC(=O)C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C27H36N4O7/c1-31(2,3)17-27(35)30-29-19(15-23(33)18-10-12-22(32)25(14-18)38-6)8-7-9-26(34)28-21-16-20(36-4)11-13-24(21)37-5/h10-14,16H,7-9,15,17H2,1-6H3,(H2-,28,30,32,33,34,35)/p+1/b29-19+
InChIKey
OODYGKFUHFEBLN-VUTHCHCSSA-O
Compound name
[2-[(2E)-2-[7-(2,5-dimethoxyanilino)-1-(4-hydroxy-3-methoxyphenyl)-1,7-dioxoheptan-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.26624 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.27352 226.6
[M+Na]+ 552.25546 226.5
[M-H]- 528.25896 233.4
[M+NH4]+ 547.30006 230.8
[M+K]+ 568.22940 221.1
[M+H-H2O]+ 512.26350 218.4
[M+HCOO]- 574.26444 247.6
[M+CH3COO]- 588.28009 253.6
[M+Na-2H]- 550.24091 227.7
[M]+ 529.26569 232.2
[M]- 529.26679 232.2
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.