PubChemLite - Clivorine (neutral) (C21H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C=C(\C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@@]1(C)OC(=O)C)C)/C=C

InChI

InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17+,21-/m0/s1

InChIKey

LIEIOJNANXUNDT-VKPCTYQGSA-N

Compound name

[(1R,4Z,6S,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-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]+	406.18602	188.3
[M+Na]+	428.16796	193.3
[M-H]-	404.17146	188.9
[M+NH4]+	423.21256	192.0
[M+K]+	444.14190	194.1
[M+H-H2O]+	388.17600	185.6
[M+HCOO]-	450.17694	192.5
[M+CH3COO]-	464.19259	238.8
[M+Na-2H]-	426.15341	184.4
[M]+	405.17819	188.5
[M]-	405.17929	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18602

188.3

[M+Na]+

428.16796

193.3

[M-H]-

404.17146

188.9

[M+NH4]+

423.21256

192.0

[M+K]+

444.14190

194.1

[M+H-H2O]+

388.17600

185.6

[M+HCOO]-

450.17694

192.5

[M+CH3COO]-

464.19259

238.8

[M+Na-2H]-

426.15341

184.4

[M]+

405.17819

188.5

[M]-

405.17929

188.5

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

Clivorine (neutral)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe