CID 21634667

(1r,2s,5s,6r,9s,10s,13s,15r,16s)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one

Structural Information

Molecular Formula
C21H32O4
SMILES
CC[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@]35C[C@@]([C@@H](C4)O)(OC5)O)C
InChI
InChI=1S/C21H32O4/c1-3-14-17(22)9-16-13-5-4-12-8-18(23)21(24)10-20(12,11-25-21)15(13)6-7-19(14,16)2/h12-16,18,23-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19+,20+,21-/m0/s1
InChIKey
YTQLYPLDMHKTML-JHZVCAIQSA-N
Compound name
(1R,2S,5S,6R,9S,10S,13S,15R,16S)-6-ethyl-15,16-dihydroxy-5-methyl-17-oxapentacyclo[14.2.1.01,13.02,10.05,9]nonadecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.23007 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 184.4
[M+Na]+ 371.21929 189.7
[M-H]- 347.22279 186.7
[M+NH4]+ 366.26389 208.3
[M+K]+ 387.19323 184.1
[M+H-H2O]+ 331.22733 179.6
[M+HCOO]- 393.22827 188.5
[M+CH3COO]- 407.24392 192.4
[M+Na-2H]- 369.20474 184.0
[M]+ 348.22952 178.9
[M]- 348.23062 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.