CID 24778505

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

Structural Information

Molecular Formula
C41H66O3
SMILES
C1CC2C(CC1CCCCCCCCO[C@@H](CO)COCCCCCCC3CC4C3C5C4C6C5C7C6CC7)C8C2C9C8CC9
InChI
InChI=1S/C41H66O3/c42-23-27(24-43-19-9-6-4-8-12-26-22-34-35(26)41-39-31-18-17-30(31)38(39)40(34)41)44-20-10-5-2-1-3-7-11-25-13-14-32-33(21-25)37-29-16-15-28(29)36(32)37/h25-42H,1-24H2/t25?,26?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?/m0/s1
InChIKey
YBJUUJIUEUHUAQ-OCXNOVNPSA-N
Compound name
(2S)-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]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.5012 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.50848 242.4
[M+Na]+ 629.49042 240.5
[M-H]- 605.49392 244.8
[M+NH4]+ 624.53502 235.9
[M+K]+ 645.46436 241.6
[M+H-H2O]+ 589.49846 232.8
[M+HCOO]- 651.49940 238.7
[M+CH3COO]- 665.51505 288.9
[M+Na-2H]- 627.47587 229.9
[M]+ 606.50065 250.2
[M]- 606.50175 250.2
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.