Antibiotic cp 412065 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CC=C4C5C(C3(CCC2(C=C1)C)C)OC6C5(C(C(C4O)(CO6)O)O)O

InChI

InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,7-8,12,15,17-21,26-29H,6,9-11H2,1-4H3

InChIKey

IFVVQPINBOCQHT-UHFFFAOYSA-N

Compound name

9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docosa-1,5,7-triene-18,19,20,22-tetrol

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]+	431.242806	201.9
[M+Na]+	453.224748	209.1
[M-H]-	429.228254	204.2
[M+NH4]+	448.269353	222.5
[M+K]+	469.198688	203.9
[M+H-H2O]+	413.232790	198.3
[M+HCOO]-	475.233731	201.1
[M+CH3COO]-	489.249381	208.4
[M+Na-2H]-	451.210196	203.3
[M]+	430.23498142	200.6
[M]-	430.23607858	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

201.9

[M+Na]+

453.224748

209.1

[M-H]-

429.228254

204.2

[M+NH4]+

448.269353

222.5

[M+K]+

469.198688

203.9

[M+H-H2O]+

413.232790

198.3

[M+HCOO]-

475.233731

201.1

[M+CH3COO]-

489.249381

208.4

[M+Na-2H]-

451.210196

203.3

[M]+

430.23498142

200.6

[M]-

430.23607858

200.6

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

Antibiotic cp 412065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe