PubChemLite - (5r,6s,7r,12s,13s,16s,18r)-12,16,18-trihydroxy-7-[(1s,2r)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one (C28H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CCC3=C4C=C[C@@]5(C[C@H](CC[C@@]5([C@@]4(C(=O)CC23C[C@H]1[C@H]([C@H](C)C(C)C)O)O)C)O)O

InChI

InChI=1S/C28H42O5/c1-15(2)16(3)24(31)19-13-26-14-23(30)28(33)22(21(26)7-6-20(26)17(19)4)9-11-27(32)12-18(29)8-10-25(27,28)5/h9,11,15-20,24,29,31-33H,6-8,10,12-14H2,1-5H3/t16-,17-,18+,19-,20-,24+,25+,26?,27+,28-/m1/s1

InChIKey

MUYUFHKTKLPWIW-OWPLYGPRSA-N

Compound name

(5R,6S,7R,12S,13S,16S,18R)-12,16,18-trihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one

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]+	459.31050	214.9
[M+Na]+	481.29244	218.8
[M-H]-	457.29594	215.3
[M+NH4]+	476.33704	235.6
[M+K]+	497.26638	212.7
[M+H-H2O]+	441.30048	211.9
[M+HCOO]-	503.30142	214.7
[M+CH3COO]-	517.31707	230.7
[M+Na-2H]-	479.27789	209.5
[M]+	458.30267	209.8
[M]-	458.30377	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31050

214.9

[M+Na]+

481.29244

218.8

[M-H]-

457.29594

215.3

[M+NH4]+

476.33704

235.6

[M+K]+

497.26638

212.7

[M+H-H2O]+

441.30048

211.9

[M+HCOO]-

503.30142

214.7

[M+CH3COO]-

517.31707

230.7

[M+Na-2H]-

479.27789

209.5

[M]+

458.30267

209.8

[M]-

458.30377

209.8

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

(5r,6s,7r,12s,13s,16s,18r)-12,16,18-trihydroxy-7-[(1s,2r)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe