CID 6453252

Phenazinium, 3-[[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]amino]-7-[ethyl[(3-sulfophenyl)methyl]amino]-5-(4-methoxy-3-sulfophenyl)-, inner salt

Structural Information

Molecular Formula
C38H34ClN8O11S3
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)Cl)OC)S(=O)(=O)O)N=C3C=C2)C7=CC(=C(C=C7)OC)S(=O)(=O)O
InChI
InChI=1S/C38H33ClN8O11S3/c1-4-46(21-22-6-5-7-27(16-22)59(48,49)50)25-10-14-29-32(19-25)47(26-11-15-33(57-2)35(20-26)61(54,55)56)31-17-23(8-12-28(31)42-29)40-30-13-9-24(18-34(30)60(51,52)53)41-37-43-36(39)44-38(45-37)58-3/h5-20H,4,21H2,1-3H3,(H4,41,42,43,44,45,48,49,50,51,52,53,54,55,56)/p+1
InChIKey
UOEOXEFTLMDOED-UHFFFAOYSA-O
Compound name
5-[(4-chloro-6-methoxy-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
1
Annotation Hits

0
References

0
Patents

909.11975 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.12703 248.9
[M+Na]+ 932.10897 265.9
[M-H]- 908.11247 247.6
[M+NH4]+ 927.15357 255.7
[M+K]+ 948.08291 244.5
[M+H-H2O]+ 892.11701 234.6
[M+HCOO]- 954.11795 256.9
[M+CH3COO]- 968.13360 260.0
[M+Na-2H]- 930.09442 263.9
[M]+ 909.11920 300.5
[M]- 909.12030 300.5
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.