CID 12735997

C.i. acid brown 26

Structural Information

Molecular Formula
C28H15NO10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)S(=O)(=O)O)NC4=C5C(=C(C=C4)S(=O)(=O)O)C(=O)C6=CC=CC=C6C5=O
InChI
InChI=1S/C28H15NO10S2/c30-25-13-5-1-3-7-15(13)27(32)23-19(40(34,35)36)11-9-17(21(23)25)29-18-10-12-20(41(37,38)39)24-22(18)26(31)14-6-2-4-8-16(14)28(24)33/h1-12,29H,(H,34,35,36)(H,37,38,39)
InChIKey
YFRRGNYEYOPXBW-UHFFFAOYSA-N
Compound name
4-[(9,10-dioxo-4-sulfoanthracen-1-yl)amino]-9,10-dioxoanthracene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.01373 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.02101 224.7
[M+Na]+ 612.00295 230.9
[M-H]- 588.00645 229.8
[M+NH4]+ 607.04755 228.8
[M+K]+ 627.97689 227.5
[M+H-H2O]+ 572.01099 216.3
[M+HCOO]- 634.01193 226.8
[M+CH3COO]- 648.02758 255.7
[M+Na-2H]- 609.98840 235.7
[M]+ 589.01318 231.2
[M]- 589.01428 231.2
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.