CID 83595

13588-33-5

Structural Information

Molecular Formula
C27H24N4O15S4
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H24N4O15S4/c1-15(32)28-22-14-21(48(37,38)39)11-17-12-23(49(40,41)42)25(26(33)24(17)22)31-30-18-7-5-16(6-8-18)27(34)29-19-3-2-4-20(13-19)47(35,36)10-9-46-50(43,44)45/h2-8,11-14,33H,9-10H2,1H3,(H,28,32)(H,29,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
FKWCJJJNJSITMZ-UHFFFAOYSA-N
Compound name
5-acetamido-4-hydroxy-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

772.0121 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.01938 239.1
[M+Na]+ 795.00132 246.2
[M+NH4]+ 790.04592 243.4
[M+K]+ 810.97526 243.7
[M-H]- 771.00482 237.5
[M+Na-2H]- 792.98677 265.7
[M]+ 772.01155 241.6
[M]- 772.01265 241.6
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

patents stripe