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]+ 803.52218 270.1
[M+Na]+ 825.50412 266.0
[M-H]- 801.50762 271.5
[M+NH4]+ 820.54872 261.8
[M+K]+ 841.47806 267.8
[M+H-H2O]+ 785.51216 259.0
[M+HCOO]- 847.51310 264.8
[M+CH3COO]- 861.52875 292.3
[M+Na-2H]- 823.48957 254.4
[M]+ 802.51435 277.2
[M]- 802.51545 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