PubChemLite - 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]+	431.24281	201.9
[M+Na]+	453.22475	209.1
[M-H]-	429.22825	204.2
[M+NH4]+	448.26935	222.5
[M+K]+	469.19869	203.9
[M+H-H2O]+	413.23279	198.3
[M+HCOO]-	475.23373	201.1
[M+CH3COO]-	489.24938	208.4
[M+Na-2H]-	451.21020	203.3
[M]+	430.23498	200.6
[M]-	430.23608	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

201.9

[M+Na]+

453.22475

209.1

[M-H]-

429.22825

204.2

[M+NH4]+

448.26935

222.5

[M+K]+

469.19869

203.9

[M+H-H2O]+

413.23279

198.3

[M+HCOO]-

475.23373

201.1

[M+CH3COO]-

489.24938

208.4

[M+Na-2H]-

451.21020

203.3

[M]+

430.23498

200.6

[M]-

430.23608

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