CID 42607478

1-(8-[5]-ladderane-octanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C46H77O8P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COCCCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OC[C@H](CO)O)C8C2C9C8CC9
InChI
InChI=1S/C46H77O8P/c47-25-31(48)26-53-55(49,50)54-28-32(52-22-12-8-4-1-5-9-13-29-15-16-37-38(23-29)42-34-18-17-33(34)41(37)42)27-51-21-11-7-3-2-6-10-14-30-24-39-40(30)46-44-36-20-19-35(36)43(44)45(39)46/h29-48H,1-28H2,(H,49,50)/t29?,30?,31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1
InChIKey
KYOINKNHCGMCRF-SVSCMWPXSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] [(2R)-3-[8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octoxy]-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

788.5356 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.54288 267.2
[M+Na]+ 811.52482 263.4
[M-H]- 787.52832 268.6
[M+NH4]+ 806.56942 259.0
[M+K]+ 827.49876 265.0
[M+H-H2O]+ 771.53286 256.3
[M+HCOO]- 833.53380 262.2
[M+CH3COO]- 847.54945 292.2
[M+Na-2H]- 809.51027 251.9
[M]+ 788.53505 274.5
[M]- 788.53615 274.5
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