PubChemLite - Schembl31571703 (C40H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)[C@@H]2CC([C@]1(O2)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC3=C(C=CCC3(C)C)C)/C)/C)(C)C

InChI

InChI=1S/C40H50O2/c1-29(18-13-20-31(3)23-24-35-33(5)22-15-26-38(35,7)8)16-11-12-17-30(2)19-14-21-32(4)25-27-40-34(6)37(41)36(42-40)28-39(40,9)10/h11-22,25,27,34,36H,26,28H2,1-10H3/b12-11+,18-13+,19-14+,27-25+,29-16+,30-17+,31-20+,32-21+/t34-,36-,40-/m0/s1

InChIKey

JNXSPGFSPYDPCU-LJPWSPPJSA-N

Compound name

(1S,3R,4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[2.2.1]heptan-2-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]+	563.38838	246.5
[M+Na]+	585.37032	254.4
[M-H]-	561.37382	249.2
[M+NH4]+	580.41492	259.8
[M+K]+	601.34426	238.1
[M+H-H2O]+	545.37836	237.0
[M+HCOO]-	607.37930	250.7
[M+CH3COO]-	621.39495	255.9
[M+Na-2H]-	583.35577	234.2
[M]+	562.38055	242.0
[M]-	562.38165	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.38838

246.5

[M+Na]+

585.37032

254.4

[M-H]-

561.37382

249.2

[M+NH4]+

580.41492

259.8

[M+K]+

601.34426

238.1

[M+H-H2O]+

545.37836

237.0

[M+HCOO]-

607.37930

250.7

[M+CH3COO]-

621.39495

255.9

[M+Na-2H]-

583.35577

234.2

[M]+

562.38055

242.0

[M]-

562.38165

242.0

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

Schembl31571703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe