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
2
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 290.0
[M+Na]+ 1073.1133 304.4
[M-H]- 1049.1168 292.4
[M+NH4]+ 1068.1579 297.1
[M+K]+ 1089.0873 287.7
[M+H-H2O]+ 1033.1214 274.0
[M+HCOO]- 1095.1223 297.2
[M+CH3COO]- 1109.1380 299.1
[M+Na-2H]- 1071.0988 313.8
[M]+ 1050.1236 346.7
[M]- 1050.1246 346.7
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.