CID 478840

Cneorin i

Structural Information

Molecular Formula
C28H34O8
SMILES
CC(=O)O[C@@H]1CC2[C@](C=CC(=O)OC2(C)C)(C3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C
InChI
InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17?,18?,19-,21+,22-,25-,26+,27+,28-/m1/s1
InChIKey
VGEVFODMPBFOHX-QFCOIDFLSA-N
Compound name
[(1S,2R,4S,7S,8S,12R,20R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.22537 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.23265 200.7
[M+Na]+ 521.21459 209.0
[M-H]- 497.21809 213.1
[M+NH4]+ 516.25919 211.4
[M+K]+ 537.18853 213.8
[M+H-H2O]+ 481.22263 195.8
[M+HCOO]- 543.22357 202.4
[M+CH3COO]- 557.23922 208.9
[M+Na-2H]- 519.20004 204.5
[M]+ 498.22482 207.1
[M]- 498.22592 207.1
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.