CID 166249

72187-18-9

Structural Information

Molecular Formula
C34H30N2O8S2
SMILES
C1CC2=CC=CC=C2C(C1NC3=C4C(=C(C=C3)NC5CCC6=CC=CC=C6C5S(=O)(=O)O)C(=O)C7=CC=CC=C7C4=O)S(=O)(=O)O
InChI
InChI=1S/C34H30N2O8S2/c37-31-23-11-5-6-12-24(23)32(38)30-26(36-28-16-14-20-8-2-4-10-22(20)34(28)46(42,43)44)18-17-25(29(30)31)35-27-15-13-19-7-1-3-9-21(19)33(27)45(39,40)41/h1-12,17-18,27-28,33-36H,13-16H2,(H,39,40,41)(H,42,43,44)
InChIKey
KFCSRCKEGCAGOV-UHFFFAOYSA-N
Compound name
2-[[9,10-dioxo-4-[(1-sulfo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]anthracen-1-yl]amino]-1,2,3,4-tetrahydronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

658.14435 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.15163 233.2
[M+Na]+ 681.13357 234.4
[M-H]- 657.13707 238.4
[M+NH4]+ 676.17817 233.9
[M+K]+ 697.10751 230.5
[M+H-H2O]+ 641.14161 223.8
[M+HCOO]- 703.14255 231.5
[M+CH3COO]- 717.15820 235.1
[M+Na-2H]- 679.11902 243.6
[M]+ 658.14380 233.1
[M]- 658.14490 233.1
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.