CID 137323882

1-(14-methyl-pentadecanoyl)-2-(8-[1]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C39H70O4
SMILES
CC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C=CCC3
InChI
InChI=1S/C39H70O4/c1-32(2)21-15-11-7-5-3-4-6-8-13-17-25-39(41)43-31-34(30-40)42-28-20-14-10-9-12-16-22-33-26-27-37-35-23-18-19-24-36(35)38(37)29-33/h18,23,32-38,40H,3-17,19-22,24-31H2,1-2H3/t33?,34-,35?,36?,37?,38?/m0/s1
InChIKey
BDAZMAFTXJWLKZ-HIIKMLSBSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.5274 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.53468 268.0
[M+Na]+ 625.51662 258.7
[M-H]- 601.52012 264.6
[M+NH4]+ 620.56122 264.4
[M+K]+ 641.49056 255.9
[M+H-H2O]+ 585.52466 252.1
[M+HCOO]- 647.52560 270.1
[M+CH3COO]- 661.54125 267.2
[M+Na-2H]- 623.50207 255.0
[M]+ 602.52685 280.5
[M]- 602.52795 280.5
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.