CID 102117485

172399-10-9

Structural Information

Molecular Formula
C36H34N10O22S7
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N
InChI
InChI=1S/C36H34N10O22S7/c37-33(47)41-29-17-23(6-9-28(29)45-46-30-19-27-20(15-32(30)73(58,59)60)14-26(71(52,53)54)18-31(27)72(55,56)57)40-36-43-34(38-21-4-7-24(8-5-21)69(48,49)12-10-67-74(61,62)63)42-35(44-36)39-22-2-1-3-25(16-22)70(50,51)13-11-68-75(64,65)66/h1-9,14-19H,10-13H2,(H3,37,41,47)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H3,38,39,40,42,43,44)
InChIKey
MEBLXZYZUOBSPA-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[3-(2-sulfooxyethylsulfonyl)anilino]-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1181.9894 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.9967 287.2
[M+Na]+ 1204.9786 300.5
[M-H]- 1180.9821 291.9
[M+NH4]+ 1200.0232 293.5
[M+K]+ 1220.9526 286.2
[M+H-H2O]+ 1164.9867 278.2
[M+HCOO]- 1226.9876 293.7
[M+CH3COO]- 1241.0033 295.3
[M+Na-2H]- 1202.9641 305.6
[M]+ 1181.9889 322.3
[M]- 1181.9899 322.3
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.