CID 131823221

Pgp(i-14:0/a-13:0)

Structural Information

Molecular Formula
C33H66O13P2
SMILES
CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C33H66O13P2/c1-5-29(4)21-17-13-10-11-15-19-23-33(36)46-31(27-45-48(40,41)44-25-30(34)24-43-47(37,38)39)26-42-32(35)22-18-14-9-7-6-8-12-16-20-28(2)3/h28-31,34H,5-27H2,1-4H3,(H,40,41)(H2,37,38,39)/t29?,30-,31+/m0/s1
InChIKey
ZANZEFHWVVZWAB-CJZYSFCQSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

732.3979 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.40518 278.2
[M+Na]+ 755.38712 275.5
[M-H]- 731.39062 277.0
[M+NH4]+ 750.43172 287.5
[M+K]+ 771.36106 277.5
[M+H-H2O]+ 715.39516 260.0
[M+HCOO]- 777.39610 271.0
[M+CH3COO]- 791.41175 275.3
[M+Na-2H]- 753.37257 254.7
[M]+ 732.39735 279.4
[M]- 732.39845 279.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.