PubChemLite - Azamulin (C24H38N4O4S)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSC4=NNC(=N4)N)C

InChI

InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1

InChIKey

FMHQJXGMLMSMLC-WBUYAQKGSA-N

Compound name

[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

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]+	479.26866	215.2
[M+Na]+	501.25060	219.0
[M-H]-	477.25410	215.6
[M+NH4]+	496.29520	221.2
[M+K]+	517.22454	217.3
[M+H-H2O]+	461.25864	211.0
[M+HCOO]-	523.25958	215.3
[M+CH3COO]-	537.27523	244.9
[M+Na-2H]-	499.23605	207.4
[M]+	478.26083	214.3
[M]-	478.26193	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.26866

215.2

[M+Na]+

501.25060

219.0

[M-H]-

477.25410

215.6

[M+NH4]+

496.29520

221.2

[M+K]+

517.22454

217.3

[M+H-H2O]+

461.25864

211.0

[M+HCOO]-

523.25958

215.3

[M+CH3COO]-

537.27523

244.9

[M+Na-2H]-

499.23605

207.4

[M]+

478.26083

214.3

[M]-

478.26193

214.3

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

Azamulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe