PubChemLite - Antibiotic 6108d (C34H55NO9)

Structural Information

Molecular Formula

SMILES

CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)C/C=C/C(=O)C)C)C)C

InChI

InChI=1S/C34H55NO9/c1-10-28-23(6)32-34(7,44-32)15-14-26(37)19(2)16-24(13-11-12-20(3)36)31(22(5)27(38)18-29(39)42-28)43-33-30(40)25(35(8)9)17-21(4)41-33/h11-12,14-15,19,21-25,27-28,30-33,38,40H,10,13,16-18H2,1-9H3/b12-11+,15-14+

InChIKey

FXKCKGOZHSTTGM-TVYVBBRWSA-N

Compound name

(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-10-[(E)-4-oxopent-2-enyl]-4,17-dioxabicyclo[14.1.0]heptadec-14-ene-5,13-dione

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]+	622.39498	241.2
[M+Na]+	644.37692	244.9
[M-H]-	620.38042	247.7
[M+NH4]+	639.42152	235.6
[M+K]+	660.35086	247.0
[M+H-H2O]+	604.38496	240.9
[M+HCOO]-	666.38590	243.2
[M+CH3COO]-	680.40155	268.5
[M+Na-2H]-	642.36237	232.0
[M]+	621.38715	245.8
[M]-	621.38825	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.39498

241.2

[M+Na]+

644.37692

244.9

[M-H]-

620.38042

247.7

[M+NH4]+

639.42152

235.6

[M+K]+

660.35086

247.0

[M+H-H2O]+

604.38496

240.9

[M+HCOO]-

666.38590

243.2

[M+CH3COO]-

680.40155

268.5

[M+Na-2H]-

642.36237

232.0

[M]+

621.38715

245.8

[M]-

621.38825

245.8

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

Antibiotic 6108d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe