CID 165786

9079-33-8

Structural Information

Molecular Formula
C35H49N2O11S
SMILES
C1=CC(=CC(=C1)N(CCOCCO)CCOCCO)C(=C2C=CC(=[N+](CCOCCO)CCOCCO)C=C2)C3=CC(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C35H48N2O11S/c38-15-23-45-19-11-36(12-20-46-24-16-39)32-9-7-29(8-10-32)35(31-4-2-6-34(28-31)49(42,43)44)30-3-1-5-33(27-30)37(13-21-47-25-17-40)14-22-48-26-18-41/h1-10,27-28,38-41H,11-26H2/p+1
InChIKey
YVSTZARKULZDNZ-UHFFFAOYSA-O
Compound name
[4-[[3-[bis[2-(2-hydroxyethoxy)ethyl]amino]phenyl]-(3-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis[2-(2-hydroxyethoxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

705.3057 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.31298 260.9
[M+Na]+ 728.29492 253.6
[M-H]- 704.29842 262.5
[M+NH4]+ 723.33952 241.6
[M+K]+ 744.26886 246.1
[M+H-H2O]+ 688.30296 250.8
[M+HCOO]- 750.30390 255.3
[M+CH3COO]- 764.31955 264.4
[M+Na-2H]- 726.28037 261.3
[M]+ 705.30515 267.0
[M]- 705.30625 267.0
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.