CID 42607480

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

Structural Information

Molecular Formula
C46H75O9P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OC[C@H](CO)O)C8C2C9C8CC9
InChI
InChI=1S/C46H75O9P/c47-24-30(48)25-54-56(50,51)55-27-31(52-21-11-7-2-1-4-8-12-28-15-16-36-37(22-28)42-33-18-17-32(33)41(36)42)26-53-39(49)14-10-6-3-5-9-13-29-23-38-40(29)46-44-35-20-19-34(35)43(44)45(38)46/h28-38,40-48H,1-27H2,(H,50,51)/t28?,29?,30-,31+,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,45?,46?/m0/s1
InChIKey
CNGMYZCFNFFBPY-JUUIFCSUSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

802.5149 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.522176 270.1
[M+Na]+ 825.504118 266.0
[M-H]- 801.507624 271.5
[M+NH4]+ 820.548723 261.8
[M+K]+ 841.478058 267.8
[M+H-H2O]+ 785.512160 259.0
[M+HCOO]- 847.513101 264.8
[M+CH3COO]- 861.528751 292.3
[M+Na-2H]- 823.489566 254.4
[M]+ 802.51435142 277.2
[M]- 802.51544858 277.2
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