PubChemLite - 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]+	305.17473	173.9
[M+Na]+	327.15667	178.0
[M-H]-	303.16017	177.5
[M+NH4]+	322.20127	189.9
[M+K]+	343.13061	174.0
[M+H-H2O]+	287.16471	168.8
[M+HCOO]-	349.16565	188.3
[M+CH3COO]-	363.18130	196.7
[M+Na-2H]-	325.14212	171.3
[M]+	304.16690	171.1
[M]-	304.16800	171.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.17473

173.9

[M+Na]+

327.15667

178.0

[M-H]-

303.16017

177.5

[M+NH4]+

322.20127

189.9

[M+K]+

343.13061

174.0

[M+H-H2O]+

287.16471

168.8

[M+HCOO]-

349.16565

188.3

[M+CH3COO]-

363.18130

196.7

[M+Na-2H]-

325.14212

171.3

[M]+

304.16690

171.1

[M]-

304.16800

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

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