CID 42607479

1-(8-[3]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C46H79O8P
SMILES
C1CC2C(CC1CCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OCCCCCCCCC3CCC4C(C3)C5C4C6C5CC6)C7C2C8C7CC8
InChI
InChI=1S/C46H79O8P/c47-27-33(48)28-53-55(49,50)54-30-34(52-24-12-8-4-2-6-10-14-32-16-18-40-42(26-32)46-38-22-20-36(38)44(40)46)29-51-23-11-7-3-1-5-9-13-31-15-17-39-41(25-31)45-37-21-19-35(37)43(39)45/h31-48H,1-30H2,(H,49,50)/t31?,32?,33-,34+,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1
InChIKey
QIHVXBHEEVTVOD-GQSXMAELSA-N
Compound name
[(2R)-2,3-bis[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] [(2S)-2,3-dihydroxypropyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

790.5513 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.55858 267.2
[M+Na]+ 813.54052 259.3
[M-H]- 789.54402 267.3
[M+NH4]+ 808.58512 252.5
[M+K]+ 829.51446 264.6
[M+H-H2O]+ 773.54856 249.3
[M+HCOO]- 835.54950 261.3
[M+CH3COO]- 849.56515 292.4
[M+Na-2H]- 811.52597 252.2
[M]+ 790.55075 283.3
[M]- 790.55185 283.3
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