PubChemLite - 5alpha-ethoxy-6beta-hydroxy-5,6-dihydrophysalin b (C30H36O11)

Structural Information

Molecular Formula

SMILES

CCOC12CC=CC(=O)C1(C3CCC4(C(=O)OC5(C46C7C(=O)C(C3CC2O)(O6)OCC8C7(CC5OC8=O)C)C)O)C

InChI

InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3

InChIKey

GCRPDPKXRPYCEV-UHFFFAOYSA-N

Compound name

14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

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]+	573.23305	253.8
[M+Na]+	595.21499	257.5
[M-H]-	571.21849	254.3
[M+NH4]+	590.25959	260.9
[M+K]+	611.18893	254.6
[M+H-H2O]+	555.22303	246.6
[M+HCOO]-	617.22397	247.1
[M+CH3COO]-	631.23962	250.6
[M+Na-2H]-	593.20044	266.8
[M]+	572.22522	253.3
[M]-	572.22632	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.23305

253.8

[M+Na]+

595.21499

257.5

[M-H]-

571.21849

254.3

[M+NH4]+

590.25959

260.9

[M+K]+

611.18893

254.6

[M+H-H2O]+

555.22303

246.6

[M+HCOO]-

617.22397

247.1

[M+CH3COO]-

631.23962

250.6

[M+Na-2H]-

593.20044

266.8

[M]+

572.22522

253.3

[M]-

572.22632

253.3

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

5alpha-ethoxy-6beta-hydroxy-5,6-dihydrophysalin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe