Acetylheliosupine (C22H33NO8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]([C@H](C)OC(=O)C)(C(C)(C)O)O

InChI

InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14-,17-,18-,22+/m0/s1

InChIKey

LHYJPODIMQKZHJ-ZUFLKMKTSA-N

Compound name

[(7S,8S)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-[(1S)-1-acetyloxyethyl]-2,3-dihydroxy-3-methylbutanoate

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]+	440.227876	203.8
[M+Na]+	462.209818	204.8
[M-H]-	438.213324	203.3
[M+NH4]+	457.254423	214.6
[M+K]+	478.183758	205.4
[M+H-H2O]+	422.217860	200.0
[M+HCOO]-	484.218801	212.3
[M+CH3COO]-	498.234451	224.5
[M+Na-2H]-	460.195266	198.9
[M]+	439.22005142	207.7
[M]-	439.22114858	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.227876

203.8

[M+Na]+

462.209818

204.8

[M-H]-

438.213324

203.3

[M+NH4]+

457.254423

214.6

[M+K]+

478.183758

205.4

[M+H-H2O]+

422.217860

200.0

[M+HCOO]-

484.218801

212.3

[M+CH3COO]-

498.234451

224.5

[M+Na-2H]-

460.195266

198.9

[M]+

439.22005142

207.7

[M]-

439.22114858

207.7

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

Acetylheliosupine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe