Refchem:922350 (C25H34O7)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4=O)(C)C)O)C)C

InChI

InChI=1S/C25H34O7/c1-13(10-18(27)28)23(4)8-6-15-19(20(29)30)14(11-16(26)24(15,23)5)12-25-9-7-17(32-25)22(2,3)21(25)31/h6,13,16-17,26H,7-12H2,1-5H3,(H,27,28)(H,29,30)/t13-,16-,17+,23+,24+,25+/m1/s1

InChIKey

XOLYVYHBERHQBZ-FMNVCWJRSA-N

Compound name

(1S,7R,7aS)-1-[(2R)-1-carboxypropan-2-yl]-5-[[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-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]+	447.237716	202.2
[M+Na]+	469.219658	208.9
[M-H]-	445.223164	205.8
[M+NH4]+	464.264263	223.7
[M+K]+	485.193598	205.7
[M+H-H2O]+	429.227700	203.2
[M+HCOO]-	491.228641	209.9
[M+CH3COO]-	505.244291	227.9
[M+Na-2H]-	467.205106	199.6
[M]+	446.22989142	205.8
[M]-	446.23098858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

202.2

[M+Na]+

469.219658

208.9

[M-H]-

445.223164

205.8

[M+NH4]+

464.264263

223.7

[M+K]+

485.193598

205.7

[M+H-H2O]+

429.227700

203.2

[M+HCOO]-

491.228641

209.9

[M+CH3COO]-

505.244291

227.9

[M+Na-2H]-

467.205106

199.6

[M]+

446.22989142

205.8

[M]-

446.23098858

205.8

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

Refchem:922350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe