CID 44145817

72749-82-7

Structural Information

Molecular Formula
C36H38N2O10S2
SMILES
CCC1=C(C(=C(C(=C1)C)S(=O)(=O)O)CC)NC2=C3C(=C(C=C2)NC4=C(C=C(C(=C4CC)S(=O)(=O)O)C)CC)C(=O)C5=C(C=CC(=C5C3=O)O)O
InChI
InChI=1S/C36H38N2O10S2/c1-7-19-15-17(5)35(49(43,44)45)21(9-3)31(19)37-23-11-12-24(28-27(23)33(41)29-25(39)13-14-26(40)30(29)34(28)42)38-32-20(8-2)16-18(6)36(22(32)10-4)50(46,47)48/h11-16,37-40H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)
InChIKey
AYKKAPXBNYXWJP-UHFFFAOYSA-N
Compound name
3-[[4-(2,6-diethyl-4-methyl-3-sulfoanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]-2,4-diethyl-6-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

722.1968 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.20408 250.2
[M+Na]+ 745.18602 254.6
[M+NH4]+ 740.23062 252.4
[M+K]+ 761.15996 254.4
[M-H]- 721.18952 246.6
[M+Na-2H]- 743.17147 271.6
[M]+ 722.19625 250.7
[M]- 722.19735 250.7
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.