CID 163112081

[(2s,3s)-2-[(1r,2s,5s,6r,9s,10s,12r,13r,15r)-13,15-dihydroxy-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-6-methylheptan-3-yl] acetate

Structural Information

Molecular Formula
C29H48O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@@]5([C@@]3(CC[C@H](C5)O)CO4)O)C)[C@H](CCC(C)C)OC(=O)C
InChI
InChI=1S/C29H48O5/c1-17(2)6-9-25(34-19(4)30)18(3)22-7-8-23-21-14-26-29(32)15-20(31)10-13-28(29,16-33-26)24(21)11-12-27(22,23)5/h17-18,20-26,31-32H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-/m0/s1
InChIKey
OWPZHBWENMEHKL-PCKGOMEQSA-N
Compound name
[(2S,3S)-2-[(1R,2S,5S,6R,9S,10S,12R,13R,15R)-13,15-dihydroxy-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]-6-methylheptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.3502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35748 222.0
[M+Na]+ 499.33942 221.2
[M-H]- 475.34292 223.1
[M+NH4]+ 494.38402 239.3
[M+K]+ 515.31336 217.7
[M+H-H2O]+ 459.34746 217.7
[M+HCOO]- 521.34840 220.0
[M+CH3COO]- 535.36405 237.4
[M+Na-2H]- 497.32487 213.9
[M]+ 476.34965 216.9
[M]- 476.35075 216.9
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.