CID 175197

72829-24-4

Structural Information

Molecular Formula
C30H22ClN7O11S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C(C=CC(=C3)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22ClN7O11S3/c1-13-10-15(50(41,42)43)7-8-18(13)34-29-36-28(31)37-30(38-29)35-19-11-14(6-9-21(19)51(44,45)46)33-20-12-22(52(47,48)49)25(32)24-23(20)26(39)16-4-2-3-5-17(16)27(24)40/h2-12,33H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,34,35,36,37,38)
InChIKey
OYJVODWTJYCLQB-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.02277 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.03005 242.6
[M+Na]+ 810.01199 256.0
[M-H]- 786.01549 241.6
[M+NH4]+ 805.05659 247.9
[M+K]+ 825.98593 240.7
[M+H-H2O]+ 770.02003 228.6
[M+HCOO]- 832.02097 249.3
[M+CH3COO]- 846.03662 252.7
[M+Na-2H]- 807.99744 260.2
[M]+ 787.02222 278.6
[M]- 787.02332 278.6
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.