PubChemLite - Staphcoccomycin (C39H65NO14)

Structural Information

Molecular Formula

SMILES

CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)O)N(C)C)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC

InChI

InChI=1S/C39H65NO14/c1-11-29-25(19-49-38-36(48-10)35(47-9)33(46)23(5)51-38)37-39(6,54-37)14-12-27(42)20(2)16-24(13-15-41)34(21(3)28(43)18-30(44)52-29)53-31-17-26(40(7)8)32(45)22(4)50-31/h12,14-15,20-26,28-29,31-38,43,45-46H,11,13,16-19H2,1-10H3/b14-12+

InChIKey

LKWYVXHWASIBBX-WYMLVPIESA-N

Compound name

2-[(14E)-9-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-8,12,16-trimethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde

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]+	772.44778	270.8
[M+Na]+	794.42972	275.3
[M-H]-	770.43322	266.8
[M+NH4]+	789.47432	271.0
[M+K]+	810.40366	259.9
[M+H-H2O]+	754.43776	255.3
[M+HCOO]-	816.43870	272.3
[M+CH3COO]-	830.45435	296.2
[M+Na-2H]-	792.41517	297.2
[M]+	771.43995	276.0
[M]-	771.44105	276.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.44778

270.8

[M+Na]+

794.42972

275.3

[M-H]-

770.43322

266.8

[M+NH4]+

789.47432

271.0

[M+K]+

810.40366

259.9

[M+H-H2O]+

754.43776

255.3

[M+HCOO]-

816.43870

272.3

[M+CH3COO]-

830.45435

296.2

[M+Na-2H]-

792.41517

297.2

[M]+

771.43995

276.0

[M]-

771.44105

276.0

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

Staphcoccomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe