CID 10645479

(1r,2s,4s,6r,7s,8r,9s,12s,13s,16s,18r)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h17-24,28H,1,5-15H2,2-4H3/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
GFGFAMNBRXAQGB-IWIXHQKLSA-N
Compound name
(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 204.7
[M+Na]+ 437.30262 208.2
[M-H]- 413.30612 210.2
[M+NH4]+ 432.34722 224.9
[M+K]+ 453.27656 202.0
[M+H-H2O]+ 397.31066 197.5
[M+HCOO]- 459.31160 203.9
[M+CH3COO]- 473.32725 210.5
[M+Na-2H]- 435.28807 199.0
[M]+ 414.31285 194.1
[M]- 414.31395 194.1
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.