PubChemLite - Intybin (C23H22O7)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O

InChI

InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1

InChIKey

QCDLLIUTDGNCPO-AEMJNJESSA-N

Compound name

[(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)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]+	411.14385	197.2
[M+Na]+	433.12579	204.7
[M+NH4]+	428.17039	201.2
[M+K]+	449.09973	205.3
[M-H]-	409.12929	198.5
[M+Na-2H]-	431.11124	195.5
[M]+	410.13602	198.3
[M]-	410.13712	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.14385

197.2

[M+Na]+

433.12579

204.7

[M+NH4]+

428.17039

201.2

[M+K]+

449.09973

205.3

[M-H]-

409.12929

198.5

[M+Na-2H]-

431.11124

195.5

[M]+

410.13602

198.3

[M]-

410.13712

198.3

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

Intybin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe