PubChemLite - Gedunin (C28H34O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C

InChI

InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1

InChIKey

YJXDGWUNRYLINJ-BHAPSIHVSA-N

Compound name

[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	483.23772	204.5
[M+Na]+	505.21966	214.1
[M-H]-	481.22316	215.7
[M+NH4]+	500.26426	218.0
[M+K]+	521.19360	217.0
[M+H-H2O]+	465.22770	198.9
[M+HCOO]-	527.22864	206.8
[M+CH3COO]-	541.24429	213.2
[M+Na-2H]-	503.20511	207.8
[M]+	482.22989	212.6
[M]-	482.23099	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.23772

204.5

[M+Na]+

505.21966

214.1

[M-H]-

481.22316

215.7

[M+NH4]+

500.26426

218.0

[M+K]+

521.19360

217.0

[M+H-H2O]+

465.22770

198.9

[M+HCOO]-

527.22864

206.8

[M+CH3COO]-

541.24429

213.2

[M+Na-2H]-

503.20511

207.8

[M]+

482.22989

212.6

[M]-

482.23099

212.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Gedunin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe