CID 137323875

1-(12-methyl-tridecanyl)-2-(8-[1]-ladderane-octanyl)-sn-glycerol

Structural Information

Molecular Formula
C37H68O3
SMILES
CC(C)CCCCCCCCCCCOC[C@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C=CCC3
InChI
InChI=1S/C37H68O3/c1-31(2)20-14-10-6-4-3-5-8-12-18-26-39-30-33(29-38)40-27-19-13-9-7-11-15-21-32-24-25-36-34-22-16-17-23-35(34)37(36)28-32/h16,22,31-38H,3-15,17-21,23-30H2,1-2H3/t32?,33-,34?,35?,36?,37?/m0/s1
InChIKey
UVOQOPPNRHIXDQ-XVYWXPMMSA-N
Compound name
(2S)-2-[8-(1,2,3,4,4a,4b,7,8,8a,8b-decahydrobiphenylen-2-yl)octoxy]-3-(12-methyltridecoxy)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.51685 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.52413 256.3
[M+Na]+ 583.50607 248.2
[M-H]- 559.50957 253.4
[M+NH4]+ 578.55067 254.8
[M+K]+ 599.48001 244.9
[M+H-H2O]+ 543.51411 240.7
[M+HCOO]- 605.51505 259.8
[M+CH3COO]- 619.53070 260.4
[M+Na-2H]- 581.49152 245.4
[M]+ 560.51630 268.2
[M]- 560.51740 268.2
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.