CID 135484880

Nsc654722

Structural Information

Molecular Formula
C34H26N6O14S4
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)/C=N/NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N/N=C/C5=CC(=C6C(=C5O)N=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O14S4/c41-33-21(13-29(57(49,50)51)25-3-1-11-35-31(25)33)17-37-39-23-9-7-19(27(15-23)55(43,44)45)5-6-20-8-10-24(16-28(20)56(46,47)48)40-38-18-22-14-30(58(52,53)54)26-4-2-12-36-32(26)34(22)42/h1-18,39-42H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b6-5+,37-17+,38-18+
InChIKey
GCUAYUYTNTVQEK-YCEQZSQGSA-N
Compound name
8-hydroxy-7-[(E)-[[4-[(E)-2-[4-[(2E)-2-[(8-hydroxy-5-sulfoquinolin-7-yl)methylidene]hydrazinyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]hydrazinylidene]methyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.039 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.04628 268.0
[M+Na]+ 893.02822 282.4
[M-H]- 869.03172 270.1
[M+NH4]+ 888.07282 274.3
[M+K]+ 909.00216 266.6
[M+H-H2O]+ 853.03626 254.4
[M+HCOO]- 915.03720 275.1
[M+CH3COO]- 929.05285 277.8
[M+Na-2H]- 891.01367 284.4
[M]+ 870.03845 306.5
[M]- 870.03955 306.5
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.