CID 137323885

1-(9,14-dimethyl-pentadecanoyl)-2-(8-[1]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C40H72O4
SMILES
CC(C)CCCCC(C)CCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C=CCC3
InChI
InChI=1S/C40H72O4/c1-32(2)19-14-15-21-33(3)20-11-7-6-9-13-25-40(42)44-31-35(30-41)43-28-18-10-5-4-8-12-22-34-26-27-38-36-23-16-17-24-37(36)39(38)29-34/h16,23,32-39,41H,4-15,17-22,24-31H2,1-3H3/t33?,34?,35-,36?,37?,38?,39?/m0/s1
InChIKey
PBAAGHIAKJXZNJ-JKIJDPNLSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 9,14-dimethylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.5431 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.55038 274.3
[M+Na]+ 639.53232 264.3
[M-H]- 615.53582 270.7
[M+NH4]+ 634.57692 270.1
[M+K]+ 655.50626 261.8
[M+H-H2O]+ 599.54036 258.4
[M+HCOO]- 661.54130 275.0
[M+CH3COO]- 675.55695 270.6
[M+Na-2H]- 637.51777 259.6
[M]+ 616.54255 286.4
[M]- 616.54365 286.4
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.