PubChemLite - Antibiotic cj 15544 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2C3CC=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(=O)C(C4O)(CO6)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/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3

InChIKey

YHVXQLPNJVSDTP-UHFFFAOYSA-N

Compound name

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

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	200.7
[M+Na]+	453.22475	207.5
[M-H]-	429.22825	203.6
[M+NH4]+	448.26935	221.7
[M+K]+	469.19869	202.2
[M+H-H2O]+	413.23279	196.8
[M+HCOO]-	475.23373	199.9
[M+CH3COO]-	489.24938	207.3
[M+Na-2H]-	451.21020	201.5
[M]+	430.23498	198.7
[M]-	430.23608	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

200.7

[M+Na]+

453.22475

207.5

[M-H]-

429.22825

203.6

[M+NH4]+

448.26935

221.7

[M+K]+

469.19869

202.2

[M+H-H2O]+

413.23279

196.8

[M+HCOO]-

475.23373

199.9

[M+CH3COO]-

489.24938

207.3

[M+Na-2H]-

451.21020

201.5

[M]+

430.23498

198.7

[M]-

430.23608

198.7

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

Antibiotic cj 15544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe