PubChemLite - 130468-11-0 (C25H36O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1CC(=CC2=CC(=O)[C@H]([C@H]([C@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)C

InChI

InChI=1S/C25H36O6/c1-6-25(4,5)24(29)31-21-10-14(2)9-16-11-20(27)15(3)19(23(16)21)8-7-18-12-17(26)13-22(28)30-18/h9,11,15,17-19,21,23,26H,6-8,10,12-13H2,1-5H3/t15-,17+,18+,19+,21-,23+/m0/s1

InChIKey

NPDFVGFXQSJBAA-CKLJVHAJSA-N

Compound name

[(1S,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate

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]+	433.25848	204.6
[M+Na]+	455.24042	207.9
[M-H]-	431.24392	209.8
[M+NH4]+	450.28502	213.6
[M+K]+	471.21436	206.0
[M+H-H2O]+	415.24846	197.2
[M+HCOO]-	477.24940	212.7
[M+CH3COO]-	491.26505	232.8
[M+Na-2H]-	453.22587	200.7
[M]+	432.25065	204.8
[M]-	432.25175	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.25848

204.6

[M+Na]+

455.24042

207.9

[M-H]-

431.24392

209.8

[M+NH4]+

450.28502

213.6

[M+K]+

471.21436

206.0

[M+H-H2O]+

415.24846

197.2

[M+HCOO]-

477.24940

212.7

[M+CH3COO]-

491.26505

232.8

[M+Na-2H]-

453.22587

200.7

[M]+

432.25065

204.8

[M]-

432.25175

204.8

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

130468-11-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe