CID 163112429

[(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-hydroxy-6-methylheptan-3-yl] acetate

Structural Information

Molecular Formula
C29H48O6
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)O)OC(=O)C
InChI
InChI=1S/C29H48O6/c1-17(24(35-18(2)30)10-11-26(3,4)32)21-6-7-22-20-14-25-29(33)15-19(31)8-13-28(29,16-34-25)23(20)9-12-27(21,22)5/h17,19-25,31-33H,6-16H2,1-5H3/t17-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-/m0/s1
InChIKey
PVEQNWMWSVQBPG-LHNGVHPFSA-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-hydroxy-6-methylheptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.3451 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35238 223.4
[M+Na]+ 515.33432 222.6
[M-H]- 491.33782 223.2
[M+NH4]+ 510.37892 239.5
[M+K]+ 531.30826 219.6
[M+H-H2O]+ 475.34236 220.5
[M+HCOO]- 537.34330 219.5
[M+CH3COO]- 551.35895 237.3
[M+Na-2H]- 513.31977 218.7
[M]+ 492.34455 218.6
[M]- 492.34565 218.6
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.