CID 413241

Nsc45614

Structural Information

Molecular Formula
C29H22N4O12S3
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H22N4O12S3/c1-15(34)30-24-14-23(47(40,41)42)12-19-13-25(48(43,44)45)27(28(35)26(19)24)33-32-20-6-2-16(3-7-20)29(36)31-21-8-4-18-11-22(46(37,38)39)9-5-17(18)10-21/h2-14,35H,1H3,(H,30,34)(H,31,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
AGAYOPKBEBHPJJ-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[4-[(6-sulfonaphthalen-2-yl)carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.0396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.04688 246.9
[M+Na]+ 737.02882 259.5
[M-H]- 713.03232 250.9
[M+NH4]+ 732.07342 253.5
[M+K]+ 753.00276 246.8
[M+H-H2O]+ 697.03686 232.7
[M+HCOO]- 759.03780 254.9
[M+CH3COO]- 773.05345 277.2
[M+Na-2H]- 735.01427 270.1
[M]+ 714.03905 286.7
[M]- 714.04015 286.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.