PubChemLite - Ruthmycin (C21H22O7)

Structural Information

Molecular Formula

SMILES

CCC[C@@H]1[C@@]23CC(=O)C[C@@](C2=C[C@H](O1)CC(=O)O)(C4=C(C3=O)C(=CC=C4)O)O

InChI

InChI=1S/C21H22O7/c1-2-4-16-20-9-11(22)10-21(27,15(20)7-12(28-16)8-17(24)25)13-5-3-6-14(23)18(13)19(20)26/h3,5-7,12,16,23,27H,2,4,8-10H2,1H3,(H,24,25)/t12-,16+,20+,21-/m0/s1

InChIKey

NUSPYTZPFANSTB-UKZSNMSTSA-N

Compound name

2-[(1R,9R,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6,10-tetraen-12-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]+	387.14385	186.5
[M+Na]+	409.12579	193.3
[M-H]-	385.12929	189.0
[M+NH4]+	404.17039	201.3
[M+K]+	425.09973	190.6
[M+H-H2O]+	369.13383	179.5
[M+HCOO]-	431.13477	194.4
[M+CH3COO]-	445.15042	217.6
[M+Na-2H]-	407.11124	190.0
[M]+	386.13602	186.9
[M]-	386.13712	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.14385

186.5

[M+Na]+

409.12579

193.3

[M-H]-

385.12929

189.0

[M+NH4]+

404.17039

201.3

[M+K]+

425.09973

190.6

[M+H-H2O]+

369.13383

179.5

[M+HCOO]-

431.13477

194.4

[M+CH3COO]-

445.15042

217.6

[M+Na-2H]-

407.11124

190.0

[M]+

386.13602

186.9

[M]-

386.13712

186.9

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

Ruthmycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe