CID 135666496

99800-15-4

Structural Information

Molecular Formula
C37H44N14O4S
SMILES
C1CN(CCN1CCN)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC=C(C=C5)N=NC6=CC=CC=C6)S(=O)(=O)O)N7CCN(CC7)CCN
InChI
InChI=1S/C37H44N14O4S/c38-12-14-48-16-20-50(21-17-48)36-41-35(42-37(43-36)51-22-18-49(15-13-39)19-23-51)40-30-10-11-31-26(24-30)25-32(56(53,54)55)33(34(31)52)47-46-29-8-6-28(7-9-29)45-44-27-4-2-1-3-5-27/h1-11,24-25,52H,12-23,38-39H2,(H,53,54,55)(H,40,41,42,43)
InChIKey
JRZUUWGPCHYRGG-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-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

780.33905 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.34633 252.7
[M+Na]+ 803.32827 260.0
[M-H]- 779.33177 241.7
[M+NH4]+ 798.37287 253.3
[M+K]+ 819.30221 247.6
[M+H-H2O]+ 763.33631 231.5
[M+HCOO]- 825.33725 254.4
[M+CH3COO]- 839.35290 257.6
[M+Na-2H]- 801.31372 267.3
[M]+ 780.33850 283.6
[M]- 780.33960 283.6
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.