CID 163501

Einecs 288-949-9

Structural Information

Molecular Formula
C23H18N2O13S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=C(C=CC(=C4)S(=O)(=O)CCOS(=O)(=O)O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C23H18N2O13S3/c24-20-17(40(32,33)34)10-16(18-19(20)22(27)13-4-2-1-3-12(13)21(18)26)25-15-9-11(5-6-14(15)23(28)29)39(30,31)8-7-38-41(35,36)37/h1-6,9-10,25H,7-8,24H2,(H,28,29)(H,32,33,34)(H,35,36,37)
InChIKey
IYWVGYTUJOMGIO-UHFFFAOYSA-N
Compound name
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-4-(2-sulfooxyethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

625.99713 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.00441 221.0
[M+Na]+ 648.98635 226.6
[M+NH4]+ 644.03095 223.8
[M+K]+ 664.96029 225.8
[M-H]- 624.98985 217.4
[M+Na-2H]- 646.97180 244.3
[M]+ 625.99658 221.7
[M]- 625.99768 221.7
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

patents stripe