CID 135802259

79771-28-1

Structural Information

Molecular Formula
C52H40Cl2N16O24S6
SMILES
C1=CC(=C[N+](=C1)C2=NC(=NC(=N2)NC3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)NCCNC4=C(C5=C(C=C4)NC6=C(C7=C(C(=C6O5)Cl)N=C8C=CC(=NCCNC9=NC(=NC(=N9)[N+]1=CC=CC(=C1)C(=O)O)NC1=C(C=CC(=C1)S(=O)(=O)O)S(=O)(=O)O)C(=C8O7)S(=O)(=O)O)Cl)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C52H38Cl2N16O24S6/c53-35-38-42(94-40-28(60-38)8-10-30(44(40)100(90,91)92)56-14-16-58-48-64-50(68-52(66-48)70-18-2-4-24(22-70)46(73)74)62-32-20-26(96(78,79)80)6-12-34(32)98(84,85)86)36(54)37-41(35)93-39-27(59-37)7-9-29(43(39)99(87,88)89)55-13-15-57-47-63-49(67-51(65-47)69-17-1-3-23(21-69)45(71)72)61-31-19-25(95(75,76)77)5-11-33(31)97(81,82)83/h1-12,17-22H,13-16H2,(H12-2,55,56,57,58,59,60,61,62,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92)/p+2
InChIKey
AKJWHPZFOGXPNB-UHFFFAOYSA-P
Compound name
1-[4-[2-[[3-[2-[[4-(3-carboxypyridin-1-ium-1-yl)-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-6,13-dichloro-4,11-disulfo-7H-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl]amino]ethylamino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1534.0103 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1535.0176 288.2
[M+Na]+ 1556.9995 297.5
[M+NH4]+ 1552.0441 295.1
[M+K]+ 1572.9735 297.0
[M-H]- 1533.0030 293.0
[M+Na-2H]- 1554.9850 313.2
[M]+ 1534.0098 294.2
[M]- 1534.0108 294.2
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.