CID 129900559

(20r,22r)-16beta-acetoxy-3beta,4beta

Structural Information

Molecular Formula
C31H40O8
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C7[C@@H]6O7)C)O5)O)C)CC(=O)C)O)C
InChI
InChI=1S/C31H40O8/c1-13-7-23(38-27(35)15(13)3)30(6,36)25-16(8-14(2)32)9-18-17-10-24-31(39-24)26-20(37-26)12-22(34)29(31,5)19(17)11-21(33)28(18,25)4/h12,16-19,21,23-26,33,36H,7-11H2,1-6H3/t16-,17-,18-,19-,21+,23+,24+,25-,26-,28+,29-,30-,31-/m0/s1
InChIKey
VMCMXYJVDNQGMU-MOPKCYRUSA-N
Compound name
(1S,2R,7S,8S,10R,12S,13S,15R,16S,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-2,17-dimethyl-15-(2-oxopropyl)-6,9-dioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.27234 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.27962 215.5
[M+Na]+ 563.26156 220.8
[M-H]- 539.26506 222.6
[M+NH4]+ 558.30616 217.2
[M+K]+ 579.23550 223.1
[M+H-H2O]+ 523.26960 213.4
[M+HCOO]- 585.27054 208.4
[M+CH3COO]- 599.28619 219.3
[M+Na-2H]- 561.24701 214.3
[M]+ 540.27179 223.6
[M]- 540.27289 223.6
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.