CID 137323871

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

Structural Information

Molecular Formula
C41H66O3
SMILES
C1CC2C(C=C1)C3C2C=CC(C3)CCCCCCOC[C@H](CO)OCCCCCCCCC4CCC5C(C4)C6C5C7C6CC7
InChI
InChI=1S/C41H66O3/c42-27-31(28-43-23-11-6-4-8-13-29-17-19-34-32-15-9-10-16-33(32)38(34)25-29)44-24-12-5-2-1-3-7-14-30-18-20-37-39(26-30)41-36-22-21-35(36)40(37)41/h10,16-17,19,29-42H,1-9,11-15,18,20-28H2/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?/m0/s1
InChIKey
VRYQZBWGXDARDC-PXQIXGDZSA-N
Compound name
(2S)-3-[6-(1,2,4a,4b,5,6,8a,8b-octahydrobiphenylen-2-yl)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

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.50848 222.0
[M+Na]+ 629.49042 215.7
[M-H]- 605.49392 223.9
[M+NH4]+ 624.53502 209.4
[M+K]+ 645.46436 219.7
[M+H-H2O]+ 589.49846 200.9
[M+HCOO]- 651.49940 219.5
[M+CH3COO]- 665.51505 275.8
[M+Na-2H]- 627.47587 213.5
[M]+ 606.50065 243.1
[M]- 606.50175 243.1
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.