PubChemLite - Roridin-d (C29H38O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(/C=C/C=C/C(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)C

InChI

InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3/b7-5+,8-6+

InChIKey

XZWOQFZHIMDODQ-KQQUZDAGSA-N

Compound name

(19E,21E)-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione

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]+	531.25888	181.0
[M+Na]+	553.24082	192.8
[M+NH4]+	548.28542	191.5
[M+K]+	569.21476	189.4
[M-H]-	529.24432	202.1
[M+Na-2H]-	551.22627	188.6
[M]+	530.25105	191.2
[M]-	530.25215	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.25888

181.0

[M+Na]+

553.24082

192.8

[M+NH4]+

548.28542

191.5

[M+K]+

569.21476

189.4

[M-H]-

529.24432

202.1

[M+Na-2H]-

551.22627

188.6

[M]+

530.25105

191.2

[M]-

530.25215

191.2

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

Roridin-d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe