PubChemLite - Fk-3000 (C22H27NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C[C@]23CCN[C@H](C2=C(C1OC(=O)C)OC)CC4=C3C(=C(C=C4)OC)O

InChI

InChI=1S/C22H27NO7/c1-11(24)29-16-10-22-7-8-23-14(18(22)21(28-4)20(16)30-12(2)25)9-13-5-6-15(27-3)19(26)17(13)22/h5-6,14,16,20,23,26H,7-10H2,1-4H3/t14-,16?,20?,22-/m0/s1

InChIKey

XAQZCUNTDGRIEM-ZOUNEDFCSA-N

Compound name

[(1S,9S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-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]+	418.18602	196.4
[M+Na]+	440.16796	201.1
[M-H]-	416.17146	197.6
[M+NH4]+	435.21256	208.4
[M+K]+	456.14190	198.9
[M+H-H2O]+	400.17600	187.9
[M+HCOO]-	462.17694	203.9
[M+CH3COO]-	476.19259	225.5
[M+Na-2H]-	438.15341	196.7
[M]+	417.17819	197.9
[M]-	417.17929	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18602

196.4

[M+Na]+

440.16796

201.1

[M-H]-

416.17146

197.6

[M+NH4]+

435.21256

208.4

[M+K]+

456.14190

198.9

[M+H-H2O]+

400.17600

187.9

[M+HCOO]-

462.17694

203.9

[M+CH3COO]-

476.19259

225.5

[M+Na-2H]-

438.15341

196.7

[M]+

417.17819

197.9

[M]-

417.17929

197.9

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

Fk-3000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe