CID 9547124

1,2-dihexanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C18H35O10P
SMILES
CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCC
InChI
InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKey
CNAHGDCINXNHER-JKSUJKDBSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

442.19678 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20406 207.5
[M+Na]+ 465.18600 210.0
[M-H]- 441.18950 206.0
[M+NH4]+ 460.23060 212.5
[M+K]+ 481.15994 204.8
[M+H-H2O]+ 425.19404 199.8
[M+HCOO]- 487.19498 212.2
[M+CH3COO]- 501.21063 222.7
[M+Na-2H]- 463.17145 193.9
[M]+ 442.19623 205.3
[M]- 442.19733 205.3
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

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