Rimocidin, sulfate, hydrate, antibiotic from streptomyces rimosus (C39H61NO14)

Structural Information

Molecular Formula

SMILES

CCCC1C/C=C\C=C/C=C\C=C/C(CC(C(C(CC(=O)CC(CCCC(=O)CC(C(C(=O)O1)CC)O)O)O)C(=O)O)O)OC2C(C(C(C(O2)C)O)N)O

InChI

InChI=1S/C39H61NO14/c1-4-14-27-17-11-9-7-6-8-10-12-18-28(54-39-36(48)34(40)35(47)23(3)52-39)22-32(46)33(37(49)50)31(45)21-26(43)19-24(41)15-13-16-25(42)20-30(44)29(5-2)38(51)53-27/h6-12,18,23-24,27-36,39,41,44-48H,4-5,13-17,19-22,40H2,1-3H3,(H,49,50)/b7-6-,10-8-,11-9-,18-12-

InChIKey

NFPGARBTLUEZRE-QTCWJMJHSA-N

Compound name

(19Z,21Z,23Z,25Z)-18-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-ethyl-4,10,14,16-tetrahydroxy-2,6,12-trioxo-28-propyl-1-oxacyclooctacosa-19,21,23,25-tetraene-15-carboxylic 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]+	768.416476	280.0
[M+Na]+	790.398418	283.2
[M-H]-	766.401924	275.5
[M+NH4]+	785.443023	279.0
[M+K]+	806.372358	268.3
[M+H-H2O]+	750.406460	253.3
[M+HCOO]-	812.407401	280.0
[M+CH3COO]-	826.423051	283.0
[M+Na-2H]-	788.383866	301.4
[M]+	767.40865142	286.0
[M]-	767.40974858	286.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.416476

280.0

[M+Na]+

790.398418

283.2

[M-H]-

766.401924

275.5

[M+NH4]+

785.443023

279.0

[M+K]+

806.372358

268.3

[M+H-H2O]+

750.406460

253.3

[M+HCOO]-

812.407401

280.0

[M+CH3COO]-

826.423051

283.0

[M+Na-2H]-

788.383866

301.4

[M]+

767.40865142

286.0

[M]-

767.40974858

286.0

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

Rimocidin, sulfate, hydrate, antibiotic from streptomyces rimosus

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe