CID 44149155

72749-79-2

Structural Information

Molecular Formula
C36H38N2O8S2
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=CC=CC=C5C3=O
InChI
InChI=1S/C36H38N2O8S2/c1-7-21-17-19(5)35(47(41,42)43)23(9-3)31(21)37-27-15-16-28(30-29(27)33(39)25-13-11-12-14-26(25)34(30)40)38-32-22(8-2)18-20(6)36(24(32)10-4)48(44,45)46/h11-18,37-38H,7-10H2,1-6H3,(H,41,42,43)(H,44,45,46)
InChIKey
OWAPDLCVBLASKD-UHFFFAOYSA-N
Compound name
3-[[4-(2,6-diethyl-4-methyl-3-sulfoanilino)-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

690.207 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.21428 264.0
[M+Na]+ 713.19622 275.3
[M+NH4]+ 708.24082 266.2
[M+K]+ 729.17016 265.9
[M-H]- 689.19972 267.9
[M+Na-2H]- 711.18167 267.9
[M]+ 690.20645 267.6
[M]- 690.20755 267.6
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.