PubChemLite - Griseochelin (C33H60O7)

Structural Information

Molecular Formula

SMILES

CCCC(C)/C=C(\C)/C(C(C)/C=C/CCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O

InChI

InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+

InChIKey

XMCIULDTDFJACK-YADMGGFDSA-N

Compound name

2-[5-methyl-6-[(10E,14E)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

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]+	569.44118	228.8
[M+Na]+	591.42312	236.5
[M-H]-	567.42662	232.2
[M+NH4]+	586.46772	238.7
[M+K]+	607.39706	239.8
[M+H-H2O]+	551.43116	233.3
[M+HCOO]-	613.43210	215.2
[M+CH3COO]-	627.44775	256.2
[M+Na-2H]-	589.40857	218.9
[M]+	568.43335	225.9
[M]-	568.43445	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.44118

228.8

[M+Na]+

591.42312

236.5

[M-H]-

567.42662

232.2

[M+NH4]+

586.46772

238.7

[M+K]+

607.39706

239.8

[M+H-H2O]+

551.43116

233.3

[M+HCOO]-

613.43210

215.2

[M+CH3COO]-

627.44775

256.2

[M+Na-2H]-

589.40857

218.9

[M]+

568.43335

225.9

[M]-

568.43445

225.9

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

Griseochelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe