CID 137323883

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

Structural Information

Molecular Formula
C39H70O4
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C=CCC3
InChI
InChI=1S/C39H70O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26-39(41)43-32-34(31-40)42-29-22-17-14-13-15-18-23-33-27-28-37-35-24-20-21-25-36(35)38(37)30-33/h20,24,33-38,40H,2-19,21-23,25-32H2,1H3/t33?,34-,35?,36?,37?,38?/m0/s1
InChIKey
MXXZTWHCNWTQAQ-HIIKMLSBSA-N
Compound name
[(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-hydroxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.5274 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.53468 265.6
[M+Na]+ 625.51662 256.6
[M-H]- 601.52012 262.2
[M+NH4]+ 620.56122 262.2
[M+K]+ 641.49056 253.2
[M+H-H2O]+ 585.52466 249.5
[M+HCOO]- 647.52560 268.7
[M+CH3COO]- 661.54125 266.5
[M+Na-2H]- 623.50207 254.0
[M]+ 602.52685 278.7
[M]- 602.52795 278.7
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.