PubChemLite - Chebi:65510 (C31H38O4)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@@H]([C@H]2[C@@H]1[C@@]3([C@H]2C(=O)[C@@]4(O3)C(=O)OC[C@@]4(C)C=C)C5=CC=CC=C5)[C@H](C)CCC=C(C)C

InChI

InChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m1/s1

InChIKey

HPOOJUSGIAKESV-FUPDMQGESA-N

Compound name

(1S,2R,4R,4'R,6S,7S,8R)-4'-ethenyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione

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]+	475.28428	216.3
[M+Na]+	497.26622	221.1
[M-H]-	473.26972	226.8
[M+NH4]+	492.31082	227.1
[M+K]+	513.24016	219.3
[M+H-H2O]+	457.27426	207.9
[M+HCOO]-	519.27520	225.4
[M+CH3COO]-	533.29085	242.0
[M+Na-2H]-	495.25167	210.9
[M]+	474.27645	226.6
[M]-	474.27755	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.28428

216.3

[M+Na]+

497.26622

221.1

[M-H]-

473.26972

226.8

[M+NH4]+

492.31082

227.1

[M+K]+

513.24016

219.3

[M+H-H2O]+

457.27426

207.9

[M+HCOO]-

519.27520

225.4

[M+CH3COO]-

533.29085

242.0

[M+Na-2H]-

495.25167

210.9

[M]+

474.27645

226.6

[M]-

474.27755

226.6

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

Chebi:65510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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