CID 12751312

1249-56-5

Structural Information

Molecular Formula
C27H46O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]5[C@H]4O5)C)C
InChI
InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25-24(28-25)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27-/m1/s1
InChIKey
FVUXRLSHCHFWTB-JEDGHXOGSA-N
Compound name
(1S,2R,5R,7S,8R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.35486 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.36214 198.5
[M+Na]+ 409.34408 208.4
[M+NH4]+ 404.38868 212.0
[M+K]+ 425.31802 199.8
[M-H]- 385.34758 210.1
[M+Na-2H]- 407.32953 200.7
[M]+ 386.35431 204.8
[M]- 386.35541 204.8
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.