CID 135853976

84434-59-3

Structural Information

Molecular Formula
C30H20ClN7O12S3
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)C(=O)O)Cl)O
InChI
InChI=1S/C30H20ClN7O12S3/c31-28-34-29(32-17-8-5-15(6-9-17)27(40)41)36-30(35-28)33-21-13-18(51(42,43)44)11-16-12-22(52(45,46)47)24(25(39)23(16)21)38-37-20-10-7-14-3-1-2-4-19(14)26(20)53(48,49)50/h1-13,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)
InChIKey
KWTFBQRJPMYKJM-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.0021 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.00938 242.3
[M+Na]+ 823.99132 255.7
[M-H]- 799.99482 242.5
[M+NH4]+ 819.03592 247.9
[M+K]+ 839.96526 239.8
[M+H-H2O]+ 783.99936 227.5
[M+HCOO]- 846.00030 249.3
[M+CH3COO]- 860.01595 252.7
[M+Na-2H]- 821.97677 259.3
[M]+ 801.00155 281.0
[M]- 801.00265 281.0
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.