Guan-fu base a (C24H31NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@]2(CN3C4[C@H]2[C@]5(C1)C3[C@]6(C([C@H]7[C@H]([C@@H]5C6(C4)CC7=C)O)OC(=O)C)O)C

InChI

InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14?,15+,16+,17+,18+,19?,20?,21-,22?,23-,24-/m0/s1

InChIKey

OGNUSOJAYIHLNS-CZORAKQYSA-N

Compound name

[(1S,3S,5R,9R,11R,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] 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]+	430.222426	182.5
[M+Na]+	452.204368	183.0
[M-H]-	428.207874	176.8
[M+NH4]+	447.248973	208.0
[M+K]+	468.178308	176.6
[M+H-H2O]+	412.212410	174.1
[M+HCOO]-	474.213351	174.2
[M+CH3COO]-	488.229001	186.2
[M+Na-2H]-	450.189816	182.9
[M]+	429.21460142	186.2
[M]-	429.21569858	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.222426

182.5

[M+Na]+

452.204368

183.0

[M-H]-

428.207874

176.8

[M+NH4]+

447.248973

208.0

[M+K]+

468.178308

176.6

[M+H-H2O]+

412.212410

174.1

[M+HCOO]-

474.213351

174.2

[M+CH3COO]-

488.229001

186.2

[M+Na-2H]-

450.189816

182.9

[M]+

429.21460142

186.2

[M]-

429.21569858

186.2

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

Guan-fu base a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe