PubChemLite - Physangulide (C28H42O9)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CCC2C(C)(C4CC(C(C(=O)O4)(C)O)(C)O)O)CC5C6(C3(C(=O)CC(C6O)O)C)O5

InChI

InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3

InChIKey

OREAQOXKZSQPCV-UHFFFAOYSA-N

Compound name

15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

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]+	523.29018	214.0
[M+Na]+	545.27212	220.2
[M-H]-	521.27562	217.1
[M+NH4]+	540.31672	224.4
[M+K]+	561.24606	221.1
[M+H-H2O]+	505.28016	213.4
[M+HCOO]-	567.28110	205.1
[M+CH3COO]-	581.29675	242.0
[M+Na-2H]-	543.25757	217.1
[M]+	522.28235	215.8
[M]-	522.28345	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.29018

214.0

[M+Na]+

545.27212

220.2

[M-H]-

521.27562

217.1

[M+NH4]+

540.31672

224.4

[M+K]+

561.24606

221.1

[M+H-H2O]+

505.28016

213.4

[M+HCOO]-

567.28110

205.1

[M+CH3COO]-

581.29675

242.0

[M+Na-2H]-

543.25757

217.1

[M]+

522.28235

215.8

[M]-

522.28345

215.8

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

Physangulide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe