CID 173368

Dtxsid10890353

Structural Information

Molecular Formula
C43H36Cl2N18O21S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCC(CNC3=NC(=NC(=N3)Cl)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)O)Cl)NC(=O)N)N=NC7=CC8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H36Cl2N18O21S6/c44-36-54-40(58-42(56-36)50-19-1-3-26(28(9-19)52-38(46)65)60-62-30-13-24-17(7-34(30)89(79,80)81)5-22(85(67,68)69)11-32(24)87(73,74)75)48-15-21(64)16-49-41-55-37(45)57-43(59-41)51-20-2-4-27(29(10-20)53-39(47)66)61-63-31-14-25-18(8-35(31)90(82,83)84)6-23(86(70,71)72)12-33(25)88(76,77)78/h1-14,21,64H,15-16H2,(H3,46,52,65)(H3,47,53,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,48,50,54,56,58)(H2,49,51,55,57,59)
InChIKey
WQWBSAYKASDXFS-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[[3-[[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-hydroxypropyl]amino]-6-chloro-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

1402.0004 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.0077 302.7
[M+Na]+ 1424.9896 314.1
[M-H]- 1400.9931 306.3
[M+NH4]+ 1420.0342 308.0
[M+K]+ 1440.9636 301.4
[M+H-H2O]+ 1384.9977 291.7
[M+HCOO]- 1446.9986 307.5
[M+CH3COO]- 1461.0143 308.4
[M+Na-2H]- 1422.9751 326.0
[M]+ 1401.9999 336.8
[M]- 1402.0009 336.8
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.