PubChemLite - 20-deoxysalinomycin (C42H70O10)

Structural Information

Molecular Formula

SMILES

CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CCC4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)C)C)O)C)C(=O)O

InChI

InChI=1S/C42H70O10/c1-11-30(38(45)46)32-16-15-24(4)36(49-32)28(8)34(43)27(7)35(44)31(12-2)37-25(5)23-26(6)42(50-37)19-14-18-41(52-42)22-21-39(10,51-41)33-17-20-40(47,13-3)29(9)48-33/h14,19,24-34,36-37,43,47H,11-13,15-18,20-23H2,1-10H3,(H,45,46)

InChIKey

XLVIXTBNHCWLTO-UHFFFAOYSA-N

Compound name

2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid

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]+	735.50418	265.3
[M+Na]+	757.48612	263.2
[M+NH4]+	752.53072	264.0
[M+K]+	773.46006	268.4
[M-H]-	733.48962	257.6
[M+Na-2H]-	755.47157	281.1
[M]+	734.49635	262.5
[M]-	734.49745	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.50418

265.3

[M+Na]+

757.48612

263.2

[M+NH4]+

752.53072

264.0

[M+K]+

773.46006

268.4

[M-H]-

733.48962

257.6

[M+Na-2H]-

755.47157

281.1

[M]+

734.49635

262.5

[M]-

734.49745

262.5

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

20-deoxysalinomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe