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 268.8
[M+Na]+ 1073.1069 286.9
[M-H]- 1049.1104 269.9
[M+NH4]+ 1068.1515 276.3
[M+K]+ 1089.0809 265.8
[M+H-H2O]+ 1033.1150 253.8
[M+HCOO]- 1095.1159 277.0
[M+CH3COO]- 1109.1316 279.5
[M+Na-2H]- 1071.0924 285.1
[M]+ 1050.1172 320.2
[M]- 1050.1182 320.2
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.