Schembl675750 (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2C=C[C@@H](OC2O)C3=CC(=O)OC3O)/C

InChI

InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,13,15,18,21,23-24,27-28H,5-6,8-10,12,14H2,1-4H3/b16-7+/t18?,21-,23?,24?/m1/s1

InChIKey

IHBISWKFXRKGKM-QMWNHZLPSA-N

Compound name

2-hydroxy-3-[(6R)-2-hydroxy-3-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-6-yl]-2H-furan-5-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]+	417.263576	204.4
[M+Na]+	439.245518	208.1
[M-H]-	415.249024	211.8
[M+NH4]+	434.290123	214.7
[M+K]+	455.219458	205.3
[M+H-H2O]+	399.253560	197.9
[M+HCOO]-	461.254501	215.3
[M+CH3COO]-	475.270151	224.3
[M+Na-2H]-	437.230966	198.9
[M]+	416.25575142	203.9
[M]-	416.25684858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.263576

204.4

[M+Na]+

439.245518

208.1

[M-H]-

415.249024

211.8

[M+NH4]+

434.290123

214.7

[M+K]+

455.219458

205.3

[M+H-H2O]+

399.253560

197.9

[M+HCOO]-

461.254501

215.3

[M+CH3COO]-

475.270151

224.3

[M+Na-2H]-

437.230966

198.9

[M]+

416.25575142

203.9

[M]-

416.25684858

203.9

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

Schembl675750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe