CID 42607476

1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C44H73O8P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OC[C@H](CO)O)C8C2C9C8CC9
InChI
InChI=1S/C44H73O8P/c45-23-29(46)24-51-53(47,48)52-26-30(25-49-19-9-6-4-8-12-28-22-37-38(28)44-42-34-18-17-33(34)41(42)43(37)44)50-20-10-5-2-1-3-7-11-27-13-14-35-36(21-27)40-32-16-15-31(32)39(35)40/h27-46H,1-26H2,(H,47,48)/t27?,28?,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?/m0/s1
InChIKey
UMADEKBFSHQMRM-ODWHZCLLSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] [(2R)-3-[6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexoxy]-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

760.50433 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.51161 265.2
[M+Na]+ 783.49355 261.6
[M-H]- 759.49705 266.7
[M+NH4]+ 778.53815 257.2
[M+K]+ 799.46749 263.2
[M+H-H2O]+ 743.50159 254.4
[M+HCOO]- 805.50253 260.3
[M+CH3COO]- 819.51818 291.6
[M+Na-2H]- 781.47900 250.2
[M]+ 760.50378 272.5
[M]- 760.50488 272.5
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