CID 171118861

2beta-acetoxy-14-deoxy-15?,16?-epoxymelianthusigenin

Structural Information

Molecular Formula
C30H36O10
SMILES
CC(=O)OC[C@@]12[C@H]3CC[C@]4([C@@H]([C@@H]3CC[C@]15C[C@@H]6[C@H]([C@H]2O[C@@](O6)(O5)C)OC(=O)C)[C@H]7[C@@H]([C@@H]4C8=COC(=O)C=C8)O7)C
InChI
InChI=1S/C30H36O10/c1-14(31)35-13-30-18-8-9-27(3)21(16-5-6-20(33)34-12-16)24-25(37-24)22(27)17(18)7-10-29(30)11-19-23(36-15(2)32)26(30)39-28(4,38-19)40-29/h5-6,12,17-19,21-26H,7-11,13H2,1-4H3/t17-,18+,19-,21+,22+,23-,24-,25+,26-,27-,28-,29+,30+/m1/s1
InChIKey
YRHPOBVQQYJNGV-KXPMWHLHSA-N
Compound name
[(1S,4R,5R,6S,8R,9S,10S,13S,14R,15S,17R,19R,22R)-22-acetyloxy-10,17-dimethyl-9-(6-oxopyran-3-yl)-7,16,18,21-tetraoxaheptacyclo[15.3.1.115,19.01,14.04,13.05,10.06,8]docosan-14-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.23083 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.23811 196.7
[M+Na]+ 579.22005 199.6
[M-H]- 555.22355 200.2
[M+NH4]+ 574.26465 205.1
[M+K]+ 595.19399 204.2
[M+H-H2O]+ 539.22809 184.7
[M+HCOO]- 601.22903 183.8
[M+CH3COO]- 615.24468 200.4
[M+Na-2H]- 577.20550 202.1
[M]+ 556.23028 207.6
[M]- 556.23138 207.6
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.