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 255.9
[M+Na]+ 745.18602 269.5
[M-H]- 721.18952 258.0
[M+NH4]+ 740.23062 261.9
[M+K]+ 761.15996 254.3
[M+H-H2O]+ 705.19406 243.4
[M+HCOO]- 767.19500 263.3
[M+CH3COO]- 781.21065 287.2
[M+Na-2H]- 743.17147 279.9
[M]+ 722.19625 287.5
[M]- 722.19735 287.5
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.