CID 24778506

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

Structural Information

Molecular Formula
C43H70O3
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COCCCCCCCCC3CC4C3C5C4C6C5C7C6CC7)C8C2C9C8CC9
InChI
InChI=1S/C43H70O3/c44-25-29(46-22-12-8-4-1-5-9-13-27-15-16-34-35(23-27)39-31-18-17-30(31)38(34)39)26-45-21-11-7-3-2-6-10-14-28-24-36-37(28)43-41-33-20-19-32(33)40(41)42(36)43/h27-44H,1-26H2/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m0/s1
InChIKey
PIDVICDQMCEFKH-UFCOAATOSA-N
Compound name
(2S)-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]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.5325 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.53978 244.5
[M+Na]+ 657.52172 242.4
[M-H]- 633.52522 246.8
[M+NH4]+ 652.56632 237.8
[M+K]+ 673.49566 243.4
[M+H-H2O]+ 617.52976 234.8
[M+HCOO]- 679.53070 240.7
[M+CH3COO]- 693.54635 289.5
[M+Na-2H]- 655.50717 231.7
[M]+ 634.53195 252.2
[M]- 634.53305 252.2
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

No patent data available for this compound.