Orb1696615 (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]4([C@H]1CC=C5[C@]2(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)CC[C@@](C3(C)C)(OC4)O

InChI

InChI=1S/C30H46O4/c1-24(2)11-13-28(23(31)32)14-12-26(5)19(20(28)17-24)7-8-22-27(26,6)10-9-21-25(3,4)30(33)16-15-29(21,22)18-34-30/h7,20-22,33H,8-18H2,1-6H3,(H,31,32)/t20-,21-,22-,26+,27+,28-,29+,30-/m0/s1

InChIKey

UFVGYQQCHANGSN-SSLXYFFCSA-N

Compound name

(1S,2S,6S,11S,14S,15R,18R,20S)-20-hydroxy-8,8,14,15,19,19-hexamethyl-21-oxahexacyclo[18.2.2.01,18.02,15.05,14.06,11]tetracos-4-ene-11-carboxylic acid

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]+	471.346876	208.4
[M+Na]+	493.328818	211.9
[M-H]-	469.332324	204.8
[M+NH4]+	488.373423	231.8
[M+K]+	509.302758	206.2
[M+H-H2O]+	453.336860	191.7
[M+HCOO]-	515.337801	197.4
[M+CH3COO]-	529.353451	210.8
[M+Na-2H]-	491.314266	212.8
[M]+	470.33905142	204.2
[M]-	470.34014858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

208.4

[M+Na]+

493.328818

211.9

[M-H]-

469.332324

204.8

[M+NH4]+

488.373423

231.8

[M+K]+

509.302758

206.2

[M+H-H2O]+

453.336860

191.7

[M+HCOO]-

515.337801

197.4

[M+CH3COO]-

529.353451

210.8

[M+Na-2H]-

491.314266

212.8

[M]+

470.33905142

204.2

[M]-

470.34014858

204.2

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

Orb1696615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe