Formyl-(hexoxymethyl)-isopropyl-methoxy-methyl-[?]carboxylic acid (C27H42O5)

Structural Information

Molecular Formula

SMILES

CCCCCCOCC12C[C@@H]3[C@@H]([C@H](C[C@H]3C4([C@]1(C(=CC2C4)C(C)C)C(=O)O)C=O)OC)C

InChI

InChI=1S/C27H42O5/c1-6-7-8-9-10-32-16-26-14-20-18(4)23(31-5)12-22(20)25(15-28)13-19(26)11-21(17(2)3)27(25,26)24(29)30/h11,15,17-20,22-23H,6-10,12-14,16H2,1-5H3,(H,29,30)/t18-,19?,20+,22+,23-,25?,26?,27-/m0/s1

InChIKey

IQGZNURUBAMXIV-RAGOLCPNSA-N

Compound name

(1R,4S,5S,6S,8R)-9-formyl-2-(hexoxymethyl)-6-methoxy-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-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]+	447.310496	213.2
[M+Na]+	469.292438	217.9
[M-H]-	445.295944	215.4
[M+NH4]+	464.337043	236.1
[M+K]+	485.266378	212.5
[M+H-H2O]+	429.300480	210.9
[M+HCOO]-	491.301421	223.5
[M+CH3COO]-	505.317071	234.1
[M+Na-2H]-	467.277886	208.3
[M]+	446.30267142	219.2
[M]-	446.30376858	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.310496

213.2

[M+Na]+

469.292438

217.9

[M-H]-

445.295944

215.4

[M+NH4]+

464.337043

236.1

[M+K]+

485.266378

212.5

[M+H-H2O]+

429.300480

210.9

[M+HCOO]-

491.301421

223.5

[M+CH3COO]-

505.317071

234.1

[M+Na-2H]-

467.277886

208.3

[M]+

446.30267142

219.2

[M]-

446.30376858

219.2

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

Formyl-(hexoxymethyl)-isopropyl-methoxy-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe