CID 139598035

Dtxsid101359859

Structural Information

Molecular Formula
C37H29ClN10O19S6
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)NC6=C(C=C(C(=C6)N)S(=O)(=O)O)N=NC7=CC=C(C=C7)S(=O)(=O)CCOS(=O)(=O)O)O
InChI
InChI=1S/C37H29ClN10O19S6/c38-35-42-36(40-26-16-24(39)29(70(55,56)57)17-27(26)47-45-20-6-8-21(9-7-20)68(50,51)12-11-67-73(64,65)66)44-37(43-35)41-28-15-22(69(52,53)54)13-19-14-30(71(58,59)60)32(33(49)31(19)28)48-46-25-10-5-18-3-1-2-4-23(18)34(25)72(61,62)63/h1-10,13-17,49H,11-12,39H2,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,40,41,42,43,44)
InChIKey
YSBGOQFEFZCKKN-UHFFFAOYSA-N
Compound name
5-[[4-[5-amino-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1143.9623 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.9696 284.0
[M+Na]+ 1166.9515 299.2
[M-H]- 1142.9550 288.4
[M+NH4]+ 1161.9961 291.1
[M+K]+ 1182.9255 283.6
[M+H-H2O]+ 1126.9596 274.3
[M+HCOO]- 1188.9605 291.4
[M+CH3COO]- 1202.9762 293.1
[M+Na-2H]- 1164.9370 303.4
[M]+ 1143.9618 324.0
[M]- 1143.9628 324.0
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.