CID 24846024

1px13p7hgk

Structural Information

Molecular Formula
C29H34O11
SMILES
CC1=C[C@@H]2[C@@]3(C[C@@H]1OC(=O)C)COC(=O)[C@@H]4[C@@]5(O4)CCO/C(=C\C/C=C\C(=O)O[C@H]6[C@]3([C@]7(CO7)[C@@H](C6)O2)C)/[C@@H]5O
InChI
InChI=1S/C29H34O11/c1-15-10-20-27(12-18(15)37-16(2)30)13-35-25(33)24-28(40-24)8-9-34-17(23(28)32)6-4-5-7-22(31)39-19-11-21(38-20)29(14-36-29)26(19,27)3/h5-7,10,18-21,23-24,32H,4,8-9,11-14H2,1-3H3/b7-5-,17-6-/t18-,19+,20+,21+,23-,24+,26+,27+,28+,29-/m0/s1
InChIKey
BDPRKFBFVAVFJK-NBEUFRNYSA-N
Compound name
[(1R,3S,7R,9S,12R,14R,15S,16S,17R,20Z,23Z,28S)-28-hydroxy-10,16-dimethyl-4,19-dioxospiro[2,5,13,18,25-pentaoxahexacyclo[22.3.1.114,17.01,3.07,12.07,16]nonacosa-10,20,23-triene-15,2'-oxirane]-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

558.2101 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.21738 194.8
[M+Na]+ 581.19932 199.0
[M-H]- 557.20282 201.7
[M+NH4]+ 576.24392 192.8
[M+K]+ 597.17326 211.1
[M+H-H2O]+ 541.20736 195.6
[M+HCOO]- 603.20830 185.9
[M+CH3COO]- 617.22395 199.0
[M+Na-2H]- 579.18477 197.9
[M]+ 558.20955 204.3
[M]- 558.21065 204.3
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

patents stripe