PubChemLite - Mniopetal a (C27H40O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(C(=O)O[C@H]1CC([C@@H]2CC=C(C3[C@]2([C@H]1O)C(=O)O[C@@H]3O)C=O)(C)C)OC(=O)C

InChI

InChI=1S/C27H40O9/c1-5-6-7-8-9-10-11-18(34-16(2)29)23(31)35-19-14-26(3,4)20-13-12-17(15-28)21-24(32)36-25(33)27(20,21)22(19)30/h12,15,18-22,24,30,32H,5-11,13-14H2,1-4H3/t18?,19-,20-,21?,22-,24-,27+/m0/s1

InChIKey

AXAFCVAELSOPHP-BMILKMJHSA-N

Compound name

[(3S,6aS,9S,10R,10aR)-4-formyl-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-9-yl] 2-acetyloxydecanoate

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]+	509.27452	217.8
[M+Na]+	531.25646	220.0
[M-H]-	507.25996	219.4
[M+NH4]+	526.30106	228.9
[M+K]+	547.23040	219.3
[M+H-H2O]+	491.26450	213.7
[M+HCOO]-	553.26544	224.5
[M+CH3COO]-	567.28109	241.9
[M+Na-2H]-	529.24191	213.1
[M]+	508.26669	223.6
[M]-	508.26779	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.27452

217.8

[M+Na]+

531.25646

220.0

[M-H]-

507.25996

219.4

[M+NH4]+

526.30106

228.9

[M+K]+

547.23040

219.3

[M+H-H2O]+

491.26450

213.7

[M+HCOO]-

553.26544

224.5

[M+CH3COO]-

567.28109

241.9

[M+Na-2H]-

529.24191

213.1

[M]+

508.26669

223.6

[M]-

508.26779

223.6

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

Mniopetal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe