CID 136058653

97158-56-0

Structural Information

Molecular Formula
C44H32N11O15S3
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC=CC=C5C(=O)O)S(=O)(=O)O)[N+]6=CC=CC(=C6)C(=O)O)N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O
InChI
InChI=1S/C44H31N11O15S3/c1-22(56)45-34-19-26(12-14-33(34)53-51-27-18-31-29(36(20-27)72(65,66)67)8-4-10-35(31)71(62,63)64)47-43-48-42(49-44(50-43)55-15-5-6-23(21-55)40(58)59)46-25-11-13-28-24(16-25)17-37(73(68,69)70)38(39(28)57)54-52-32-9-3-2-7-30(32)41(60)61/h2-21H,1H3,(H8-,45,46,47,48,49,50,51,52,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
InChIKey
JLHFNBCAIQWRMF-UHFFFAOYSA-O
Compound name
1-[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-[[6-[(2-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.1241 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.1314 281.5
[M+Na]+ 1073.1133 291.4
[M+NH4]+ 1068.1579 289.3
[M+K]+ 1089.0873 288.7
[M-H]- 1049.1168 285.4
[M+Na-2H]- 1071.0988 310.0
[M]+ 1050.1236 288.2
[M]- 1050.1246 288.2
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.