CID 137323884

1-(10-methyl-hexadecanoyl)-2-(8-[1]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C40H72O4
SMILES
CCCCCCC(C)CCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C=CCC3
InChI
InChI=1S/C40H72O4/c1-3-4-5-14-21-33(2)22-15-10-6-7-12-17-26-40(42)44-32-35(31-41)43-29-20-13-9-8-11-16-23-34-27-28-38-36-24-18-19-25-37(36)39(38)30-34/h18,24,33-39,41H,3-17,19-23,25-32H2,1-2H3/t33?,34?,35-,36?,37?,38?,39?/m0/s1
InChIKey
HWOPWFABWDPISZ-JKIJDPNLSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 10-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.5431 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.55038 272.2
[M+Na]+ 639.53232 262.5
[M-H]- 615.53582 268.6
[M+NH4]+ 634.57692 268.1
[M+K]+ 655.50626 259.4
[M+H-H2O]+ 599.54036 256.1
[M+HCOO]- 661.54130 273.9
[M+CH3COO]- 675.55695 269.9
[M+Na-2H]- 637.51777 258.8
[M]+ 616.54255 285.0
[M]- 616.54365 285.0
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.