PubChemLite - Roridin e (C29H38O8)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)\C

InChI

InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1

InChIKey

KEEQQEKLEZRLDS-FLGSVKSYSA-N

Compound name

(1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-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]+	515.26393	206.0
[M+Na]+	537.24587	211.6
[M-H]-	513.24937	214.1
[M+NH4]+	532.29047	208.4
[M+K]+	553.21981	218.4
[M+H-H2O]+	497.25391	206.0
[M+HCOO]-	559.25485	205.4
[M+CH3COO]-	573.27050	212.1
[M+Na-2H]-	535.23132	207.0
[M]+	514.25610	209.3
[M]-	514.25720	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.26393

206.0

[M+Na]+

537.24587

211.6

[M-H]-

513.24937

214.1

[M+NH4]+

532.29047

208.4

[M+K]+

553.21981

218.4

[M+H-H2O]+

497.25391

206.0

[M+HCOO]-

559.25485

205.4

[M+CH3COO]-

573.27050

212.1

[M+Na-2H]-

535.23132

207.0

[M]+

514.25610

209.3

[M]-

514.25720

209.3

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

Roridin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe