Lmst03020656 (C31H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C31H48O4/c1-20(2)10-8-11-21(3)28-15-16-29-25(12-9-17-31(28,29)7)13-14-26-18-27(34-23(5)32)19-30(22(26)4)35-24(6)33/h13-14,20-21,27-30H,4,8-12,15-19H2,1-3,5-7H3/b25-13+,26-14-/t21-,27-,28-,29+,30+,31-/m1/s1

InChIKey

JRQYVHHHASBIEU-NQTFQPGQSA-N

Compound name

[(1R,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-acetyloxy-4-methylidenecyclohexyl] acetate

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]+	485.362536	224.7
[M+Na]+	507.344478	223.9
[M-H]-	483.347984	228.6
[M+NH4]+	502.389083	236.8
[M+K]+	523.318418	218.8
[M+H-H2O]+	467.352520	218.7
[M+HCOO]-	529.353461	231.1
[M+CH3COO]-	543.369111	243.4
[M+Na-2H]-	505.329926	211.8
[M]+	484.35471142	220.8
[M]-	484.35580858	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

224.7

[M+Na]+

507.344478

223.9

[M-H]-

483.347984

228.6

[M+NH4]+

502.389083

236.8

[M+K]+

523.318418

218.8

[M+H-H2O]+

467.352520

218.7

[M+HCOO]-

529.353461

231.1

[M+CH3COO]-

543.369111

243.4

[M+Na-2H]-

505.329926

211.8

[M]+

484.35471142

220.8

[M]-

484.35580858

220.8

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

Lmst03020656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe