CID 165462

6408-68-0

Structural Information

Molecular Formula
C28H22N2O8S2
SMILES
CC1=CC(=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4NC5=C(C=C(C=C5)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O8S2/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)28(32)26-18(27(17)31)6-4-8-22(26)30-20-12-10-16(2)14-24(20)40(36,37)38/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)
InChIKey
YNGLNEKOLUONLD-UHFFFAOYSA-N
Compound name
5-methyl-2-[[8-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.0818 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.08908 228.7
[M+Na]+ 601.07102 234.6
[M-H]- 577.07452 235.8
[M+NH4]+ 596.11562 231.8
[M+K]+ 617.04496 229.2
[M+H-H2O]+ 561.07906 219.5
[M+HCOO]- 623.08000 234.7
[M+CH3COO]- 637.09565 255.3
[M+Na-2H]- 599.05647 236.1
[M]+ 578.08125 233.7
[M]- 578.08235 233.7
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.