CID 12751312

(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

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]+ 387.362136 200.7
[M+Na]+ 409.344078 203.9
[M-H]- 385.347584 205.0
[M+NH4]+ 404.388683 215.3
[M+K]+ 425.318018 199.6
[M+H-H2O]+ 369.352120 194.0
[M+HCOO]- 431.353061 202.8
[M+CH3COO]- 445.368711 206.6
[M+Na-2H]- 407.329526 196.4
[M]+ 386.35431142 198.3
[M]- 386.35540858 198.3
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.