PubChemLite - Fk 3000 (C24H30O7)

Structural Information

Molecular Formula

SMILES

CC1CC[C@@]23CC(C(C(=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C24H30O7/c1-12-8-9-24-11-18(30-13(2)25)22(31-14(3)26)23(29-5)20(24)16(12)10-15-6-7-17(28-4)21(27)19(15)24/h6-7,12,16,18,22,27H,8-11H2,1-5H3/t12?,16-,18?,22?,24+/m1/s1

InChIKey

ICTYMYMKAHSEMA-PEHBQIKYSA-N

Compound name

[(1R,9R)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-methyl-13-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraenyl] 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]+	431.20644	199.7
[M+Na]+	453.18838	204.7
[M-H]-	429.19188	203.5
[M+NH4]+	448.23298	213.4
[M+K]+	469.16232	203.2
[M+H-H2O]+	413.19642	191.6
[M+HCOO]-	475.19736	209.1
[M+CH3COO]-	489.21301	232.1
[M+Na-2H]-	451.17383	198.7
[M]+	430.19861	203.4
[M]-	430.19971	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

199.7

[M+Na]+

453.18838

204.7

[M-H]-

429.19188

203.5

[M+NH4]+

448.23298

213.4

[M+K]+

469.16232

203.2

[M+H-H2O]+

413.19642

191.6

[M+HCOO]-

475.19736

209.1

[M+CH3COO]-

489.21301

232.1

[M+Na-2H]-

451.17383

198.7

[M]+

430.19861

203.4

[M]-

430.19971

203.4

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