CID 56843633

89303-65-1

Structural Information

Molecular Formula
C32H28Cl2N2O8S2
SMILES
CC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4C)C)S(=O)(=O)O)C)C(=O)C5=CC(=C(C=C5C3=O)Cl)Cl)C)S(=O)(=O)O)C
InChI
InChI=1S/C32H28Cl2N2O8S2/c1-13-9-15(3)31(45(39,40)41)17(5)27(13)35-23-7-8-24(36-28-14(2)10-16(4)32(18(28)6)46(42,43)44)26-25(23)29(37)19-11-21(33)22(34)12-20(19)30(26)38/h7-12,35-36H,1-6H3,(H,39,40,41)(H,42,43,44)
InChIKey
UMTLJQLQUAHACK-UHFFFAOYSA-N
Compound name
3-[[6,7-dichloro-9,10-dioxo-4-(2,4,6-trimethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

702.0664 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.07368 252.5
[M+Na]+ 725.05562 260.4
[M-H]- 701.05912 260.5
[M+NH4]+ 720.10022 253.8
[M+K]+ 741.02956 256.0
[M+H-H2O]+ 685.06366 246.0
[M+HCOO]- 747.06460 248.3
[M+CH3COO]- 761.08025 280.0
[M+Na-2H]- 723.04107 254.6
[M]+ 702.06585 265.2
[M]- 702.06695 265.2
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.