PubChemLite - Nanaomycin e (C16H14O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@]23C(=O)C4=C(C=CC=C4O)C(=O)[C@@]2(O3)C[C@@H](O1)CC(=O)O

InChI

InChI=1S/C16H14O7/c1-7-16-14(21)12-9(3-2-4-10(12)17)13(20)15(16,23-16)6-8(22-7)5-11(18)19/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8-,15-,16+/m0/s1

InChIKey

SVGOJJZXRJJDLY-IUFZWFJJSA-N

Compound name

2-[(1R,10S,11S,13R)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic 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]+	319.08122	167.9
[M+Na]+	341.06316	178.7
[M-H]-	317.06666	175.5
[M+NH4]+	336.10776	179.8
[M+K]+	357.03710	178.5
[M+H-H2O]+	301.07120	162.5
[M+HCOO]-	363.07214	179.2
[M+CH3COO]-	377.08779	206.6
[M+Na-2H]-	339.04861	174.3
[M]+	318.07339	173.8
[M]-	318.07449	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.08122

167.9

[M+Na]+

341.06316

178.7

[M-H]-

317.06666

175.5

[M+NH4]+

336.10776

179.8

[M+K]+

357.03710

178.5

[M+H-H2O]+

301.07120

162.5

[M+HCOO]-

363.07214

179.2

[M+CH3COO]-

377.08779

206.6

[M+Na-2H]-

339.04861

174.3

[M]+

318.07339

173.8

[M]-

318.07449

173.8

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

Nanaomycin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe