856240-62-5 (C18H24O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@@H]2[C@H]1OC(C2)O)/C=C/[C@H](CCC3=CC=CC=C3)O)O

InChI

InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,8-9,13-21H,6-7,10-11H2/b9-8+/t13-,14+,15+,16+,17-,18?/m0/s1

InChIKey

RNAMHSGURHWMND-WDZZDFEJSA-N

Compound name

(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

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]+	305.174726	173.9
[M+Na]+	327.156668	178.0
[M-H]-	303.160174	177.5
[M+NH4]+	322.201273	189.9
[M+K]+	343.130608	174.0
[M+H-H2O]+	287.164710	168.8
[M+HCOO]-	349.165651	188.3
[M+CH3COO]-	363.181301	196.7
[M+Na-2H]-	325.142116	171.3
[M]+	304.16690142	171.1
[M]-	304.16799858	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.174726

173.9

[M+Na]+

327.156668

178.0

[M-H]-

303.160174

177.5

[M+NH4]+

322.201273

189.9

[M+K]+

343.130608

174.0

[M+H-H2O]+

287.164710

168.8

[M+HCOO]-

349.165651

188.3

[M+CH3COO]-

363.181301

196.7

[M+Na-2H]-

325.142116

171.3

[M]+

304.16690142

171.1

[M]-

304.16799858

171.1

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

856240-62-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe