CID 136125622

Dtxsid30889143

Structural Information

Molecular Formula
C32H42N12O5S
SMILES
COC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)N5CCN(CC5)CCN)N6CCN(CC6)CCN)S(=O)(=O)O
InChI
InChI=1S/C32H42N12O5S/c1-49-25-5-2-23(3-6-25)39-40-28-27(50(46,47)48)21-22-20-24(4-7-26(22)29(28)45)35-30-36-31(43-16-12-41(10-8-33)13-17-43)38-32(37-30)44-18-14-42(11-9-34)15-19-44/h2-7,20-21,45H,8-19,33-34H2,1H3,(H,46,47,48)(H,35,36,37,38)
InChIKey
FPNRACZKRATPGX-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

706.3122 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.31948 245.2
[M+Na]+ 729.30142 251.6
[M-H]- 705.30492 232.5
[M+NH4]+ 724.34602 244.7
[M+K]+ 745.27536 238.1
[M+H-H2O]+ 689.30946 224.6
[M+HCOO]- 751.31040 246.1
[M+CH3COO]- 765.32605 249.6
[M+Na-2H]- 727.28687 255.1
[M]+ 706.31165 268.9
[M]- 706.31275 268.9
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.