CID 175182

72828-68-3

Structural Information

Molecular Formula
C27H28N2O9S2
SMILES
CC(C)NC1=C2C(=C(C=C1)NC3=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)O)C(=O)C4=C(C2=O)C=CC(=C4O)S(=O)(=O)O
InChI
InChI=1S/C27H28N2O9S2/c1-13(2)28-17-9-10-18(29-16-8-6-14(27(3,4)5)12-20(16)40(36,37)38)23-22(17)24(30)15-7-11-19(39(33,34)35)25(31)21(15)26(23)32/h6-13,28-29,31H,1-5H3,(H,33,34,35)(H,36,37,38)
InChIKey
LCMVPKZXWSIOGJ-UHFFFAOYSA-N
Compound name
8-(4-tert-butyl-2-sulfoanilino)-1-hydroxy-9,10-dioxo-5-(propan-2-ylamino)anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

588.1236 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.13088 228.1
[M+Na]+ 611.11282 231.2
[M-H]- 587.11632 230.1
[M+NH4]+ 606.15742 230.2
[M+K]+ 627.08676 228.1
[M+H-H2O]+ 571.12086 220.9
[M+HCOO]- 633.12180 229.1
[M+CH3COO]- 647.13745 257.3
[M+Na-2H]- 609.09827 235.2
[M]+ 588.12305 233.7
[M]- 588.12415 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.