CID 86573575

(1s,3s,9r,11s,12s,13s,16r,17r)-11-hydroxy-8,8,13,17-tetramethyl-16-[(1s)-1-[(2s)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one

Structural Information

Molecular Formula
C30H42O5
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3[C@H](C[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)O)C)C
InChI
InChI=1S/C30H42O5/c1-17-7-8-21(34-25(17)33)18(2)19-9-11-28(6)24-20(31)15-22-26(3,4)35-23(32)10-12-29(22)16-30(24,29)14-13-27(19,28)5/h7,10,12,18-22,24,31H,8-9,11,13-16H2,1-6H3/t18-,19+,20-,21-,22-,24-,27+,28-,29+,30-/m0/s1
InChIKey
HRXQUWKJAOWPTB-CEFGYFKCSA-N
Compound name
(1S,3S,9R,11S,12S,13S,16R,17R)-11-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadec-4-en-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.30322 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.31050 203.9
[M+Na]+ 505.29244 210.0
[M-H]- 481.29594 213.8
[M+NH4]+ 500.33704 216.8
[M+K]+ 521.26638 210.4
[M+H-H2O]+ 465.30048 198.7
[M+HCOO]- 527.30142 204.3
[M+CH3COO]- 541.31707 210.5
[M+Na-2H]- 503.27789 203.2
[M]+ 482.30267 203.4
[M]- 482.30377 203.4
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.