CID 139595894

Npeo7-so4

Structural Information

Molecular Formula
C29H52O11S
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOS(=O)(=O)O
InChI
InChI=1S/C29H52O11S/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)39-26-24-37-22-20-35-18-16-33-14-15-34-17-19-36-21-23-38-25-27-40-41(30,31)32/h10-13H,2-9,14-27H2,1H3,(H,30,31,32)
InChIKey
LGPDXHJBISUFCI-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.32306 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.33034 239.1
[M+Na]+ 631.31228 240.1
[M-H]- 607.31578 227.4
[M+NH4]+ 626.35688 241.9
[M+K]+ 647.28622 235.9
[M+H-H2O]+ 591.32032 238.7
[M+HCOO]- 653.32126 255.7
[M+CH3COO]- 667.33691 252.6
[M+Na-2H]- 629.29773 222.4
[M]+ 608.32251 242.6
[M]- 608.32361 242.6
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.