CID 175379

73003-85-7

Structural Information

Molecular Formula
C28H22N4O12S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N4O12S3/c1-14-8-19(45(36,37)38)4-7-23(14)31-32-26-25(47(42,43)44)12-16-10-18(3-6-22(16)27(26)34)30-28(35)29-17-2-5-21-15(9-17)11-20(13-24(21)33)46(39,40)41/h2-13,33-34H,1H3,(H2,29,30,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
YOWVPESBJWMOAU-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.0396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.04688 235.7
[M+Na]+ 725.02882 242.4
[M+NH4]+ 720.07342 239.8
[M+K]+ 741.00276 240.5
[M-H]- 701.03232 233.9
[M+Na-2H]- 723.01427 260.1
[M]+ 702.03905 237.9
[M]- 702.04015 237.9
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.