CID 131871058

Chebi:143864

Structural Information

Molecular Formula
C31H63N2O6P
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/b24-22+/t29-,30+/m0/s1
InChIKey
ZIEWVPJUBVRCAL-DQBIDPIGSA-N
Compound name
2-aminoethyl [(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyheptadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.4424 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.44968 248.3
[M+Na]+ 613.43162 252.9
[M-H]- 589.43512 242.1
[M+NH4]+ 608.47622 247.7
[M+K]+ 629.40556 250.5
[M+H-H2O]+ 573.43966 236.5
[M+HCOO]- 635.44060 247.1
[M+CH3COO]- 649.45625 263.3
[M+Na-2H]- 611.41707 229.7
[M]+ 590.44185 239.7
[M]- 590.44295 239.7
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.