CID 476802

Ink-1

Structural Information

Molecular Formula
C27H57NO4PS
SMILES
CCCCCCCCCCCCCCCCSC1CCCC(C1)OP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C27H56NO4PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-34-27-21-19-20-26(25-27)32-33(29,30)31-23-22-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1
InChIKey
RRJNHRZHTMBPEI-UHFFFAOYSA-O
Compound name
2-[(3-hexadecylsulfanylcyclohexyl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

522.3746 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.38188 234.0
[M+Na]+ 545.36382 243.6
[M-H]- 521.36732 228.5
[M+NH4]+ 540.40842 239.8
[M+K]+ 561.33776 220.4
[M+H-H2O]+ 505.37186 225.5
[M+HCOO]- 567.37280 261.4
[M+CH3COO]- 581.38845 243.7
[M+Na-2H]- 543.34927 230.4
[M]+ 522.37405 238.8
[M]- 522.37515 238.8
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

patents stripe