53928-30-6 (C30H34O6)

Structural Information

Molecular Formula

SMILES

CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C

InChI

InChI=1S/C30H34O6/c1-30(2)35-28-27(33-20-24-16-10-5-11-17-24)26(34-29(28)36-30)25(32-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-29H,18-21H2,1-2H3/t25-,26-,27+,28-,29-/m1/s1

InChIKey

RNPMTPOOMRPILB-XYPQWYOHSA-N

Compound name

(3aR,5R,6S,6aR)-5-[(1R)-1,2-bis(phenylmethoxy)ethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

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]+	491.242806	219.4
[M+Na]+	513.224748	222.6
[M-H]-	489.228254	233.7
[M+NH4]+	508.269353	227.8
[M+K]+	529.198688	222.6
[M+H-H2O]+	473.232790	211.0
[M+HCOO]-	535.233731	234.9
[M+CH3COO]-	549.249381	227.6
[M+Na-2H]-	511.210196	217.4
[M]+	490.23498142	225.5
[M]-	490.23607858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.242806

219.4

[M+Na]+

513.224748

222.6

[M-H]-

489.228254

233.7

[M+NH4]+

508.269353

227.8

[M+K]+

529.198688

222.6

[M+H-H2O]+

473.232790

211.0

[M+HCOO]-

535.233731

234.9

[M+CH3COO]-

549.249381

227.6

[M+Na-2H]-

511.210196

217.4

[M]+

490.23498142

225.5

[M]-

490.23607858

225.5

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

53928-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe