CID 3019119

83027-35-4

Structural Information

Molecular Formula
C38H38N2O5S
SMILES
C1CCC(CC1)C2=CC=C(C=C2)NC3=C4C(=C(C=C3)NC5=C(C=C(C=C5)C6CCCCC6)S(=O)(=O)O)C(=O)C7=CC=CC=C7C4=O
InChI
InChI=1S/C38H38N2O5S/c41-37-29-13-7-8-14-30(29)38(42)36-33(40-31-20-17-27(23-34(31)46(43,44)45)25-11-5-2-6-12-25)22-21-32(35(36)37)39-28-18-15-26(16-19-28)24-9-3-1-4-10-24/h7-8,13-25,39-40H,1-6,9-12H2,(H,43,44,45)
InChIKey
HQOMFKMEUYWVBX-UHFFFAOYSA-N
Compound name
5-cyclohexyl-2-[[4-(4-cyclohexylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2501 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.25738 242.5
[M+Na]+ 657.23932 242.0
[M-H]- 633.24282 253.7
[M+NH4]+ 652.28392 242.2
[M+K]+ 673.21326 235.5
[M+H-H2O]+ 617.24736 229.0
[M+HCOO]- 679.24830 246.6
[M+CH3COO]- 693.26395 244.3
[M+Na-2H]- 655.22477 242.4
[M]+ 634.24955 235.2
[M]- 634.25065 235.2
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.