198818-02-9 (C25H40O7)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C(C2=CC([C@@H]([C@@H]([C@@H]12)CC[C@@H]3C[C@H](CC(=O)O3)O)C)O)O)C

InChI

InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1

InChIKey

MRCKOKWQDZYFLT-IHHACARCSA-N

Compound name

[(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-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]+	453.284676	210.3
[M+Na]+	475.266618	212.1
[M-H]-	451.270124	212.6
[M+NH4]+	470.311223	217.2
[M+K]+	491.240558	210.4
[M+H-H2O]+	435.274660	203.8
[M+HCOO]-	497.275601	213.8
[M+CH3COO]-	511.291251	233.6
[M+Na-2H]-	473.252066	204.5
[M]+	452.27685142	208.2
[M]-	452.27794858	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.284676

210.3

[M+Na]+

475.266618

212.1

[M-H]-

451.270124

212.6

[M+NH4]+

470.311223

217.2

[M+K]+

491.240558

210.4

[M+H-H2O]+

435.274660

203.8

[M+HCOO]-

497.275601

213.8

[M+CH3COO]-

511.291251

233.6

[M+Na-2H]-

473.252066

204.5

[M]+

452.27685142

208.2

[M]-

452.27794858

208.2

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

198818-02-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe