PubChemLite - Platensimycin (C24H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)O)O)O2

InChI

InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

InChIKey

CSOMAHTTWTVBFL-OFBLZTNGSA-N

Compound name

3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic 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]+	442.18602	195.6
[M+Na]+	464.16796	199.4
[M-H]-	440.17146	195.6
[M+NH4]+	459.21256	215.5
[M+K]+	480.14190	196.5
[M+H-H2O]+	424.17600	191.1
[M+HCOO]-	486.17694	199.0
[M+CH3COO]-	500.19259	202.2
[M+Na-2H]-	462.15341	199.6
[M]+	441.17819	200.9
[M]-	441.17929	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18602

195.6

[M+Na]+

464.16796

199.4

[M-H]-

440.17146

195.6

[M+NH4]+

459.21256

215.5

[M+K]+

480.14190

196.5

[M+H-H2O]+

424.17600

191.1

[M+HCOO]-

486.17694

199.0

[M+CH3COO]-

500.19259

202.2

[M+Na-2H]-

462.15341

199.6

[M]+

441.17819

200.9

[M]-

441.17929

200.9

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

Platensimycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe