PubChemLite - Physagulin a (C30H38O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)C2=CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6)C)O5)C)O)OC(=O)C)C

InChI

InChI=1S/C30H38O7/c1-15-12-22(36-26(33)16(15)2)17(3)20-13-25(35-18(4)31)30(34)21-14-24-29(37-24)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,13,17,19,21-22,24-25,34H,9-12,14H2,1-6H3

InChIKey

GPTVOZHQPZXWDW-UHFFFAOYSA-N

Compound name

[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate

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]+	511.26903	216.2
[M+Na]+	533.25097	227.1
[M+NH4]+	528.29557	228.5
[M+K]+	549.22491	218.6
[M-H]-	509.25447	228.7
[M+Na-2H]-	531.23642	221.2
[M]+	510.26120	223.2
[M]-	510.26230	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.26903

216.2

[M+Na]+

533.25097

227.1

[M+NH4]+

528.29557

228.5

[M+K]+

549.22491

218.6

[M-H]-

509.25447

228.7

[M+Na-2H]-

531.23642

221.2

[M]+

510.26120

223.2

[M]-

510.26230

223.2

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

Physagulin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe