PubChemLite - 41639-72-9 (C31H28O5)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)CCC5=CC=CC=C5

InChI

InChI=1S/C31H28O5/c32-25(16-11-21-7-3-1-4-8-21)17-18-26-27-19-30(33)35-29(27)20-28(26)36-31(34)24-14-12-23(13-15-24)22-9-5-2-6-10-22/h1-10,12-15,17-18,26-29H,11,16,19-20H2/b18-17+/t26-,27-,28-,29+/m1/s1

InChIKey

IKVNJBXCGFXOJM-FRYMLLMQSA-N

Compound name

[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

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]+	481.20094	217.8
[M+Na]+	503.18288	229.9
[M+NH4]+	498.22748	224.0
[M+K]+	519.15682	225.5
[M-H]-	479.18638	225.4
[M+Na-2H]-	501.16833	223.5
[M]+	480.19311	221.5
[M]-	480.19421	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20094

217.8

[M+Na]+

503.18288

229.9

[M+NH4]+

498.22748

224.0

[M+K]+

519.15682

225.5

[M-H]-

479.18638

225.4

[M+Na-2H]-

501.16833

223.5

[M]+

480.19311

221.5

[M]-

480.19421

221.5

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

41639-72-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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