CID 172380

Einecs 273-786-8

Structural Information

Molecular Formula
C43H38ClN9O13PS3
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC3=[N+](C4=C(C=CC(=C4)NC5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=CC=C7)P(=O)(O)O)Cl)S(=O)(=O)O)N=C3C=C2)C8=CC(=C(C=C8)OC)S(=O)(=O)O
InChI
InChI=1S/C43H37ClN9O13PS3/c1-3-52(24-25-6-4-9-32(18-25)68(57,58)59)29-12-16-34-37(22-29)53(30-13-17-38(66-2)40(23-30)70(63,64)65)36-20-27(10-14-33(36)48-34)45-35-15-11-28(21-39(35)69(60,61)62)47-43-50-41(44)49-42(51-43)46-26-7-5-8-31(19-26)67(54,55)56/h4-23H,3,24H2,1-2H3,(H7,46,47,48,49,50,51,54,55,56,57,58,59,60,61,62,63,64,65)/p+1
InChIKey
FXCLUQXCPUCBCZ-UHFFFAOYSA-O
Compound name
5-[[4-chloro-6-(3-phosphonoanilino)-1,3,5-triazin-2-yl]amino]-2-[[8-[ethyl-[(3-sulfophenyl)methyl]amino]-10-(4-methoxy-3-sulfophenyl)phenazin-10-ium-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1050.1177 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.1250 268.7
[M+Na]+ 1073.1069 278.4
[M+NH4]+ 1068.1515 275.1
[M+K]+ 1089.0809 277.2
[M-H]- 1049.1104 271.3
[M+Na-2H]- 1071.0924 292.0
[M]+ 1050.1172 273.8
[M]- 1050.1182 273.8
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.