PubChemLite - Rifamycin p (C38H46N2O11S)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2SC=N5)O)\C

InChI

InChI=1S/C38H46N2O11S/c1-16-11-10-12-17(2)37(47)40-28-32(45)25-24(27-35(28)52-15-39-27)26-34(21(6)31(25)44)51-38(8,36(26)46)49-14-13-23(48-9)18(3)33(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,23,29-30,33,42-45H,1-9H3,(H,40,47)/b11-10+,14-13-,17-12+

InChIKey

XTPGUQSTSWYULT-TXXBDZDDSA-N

Compound name

[(9Z,19E,21E)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] 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]+	739.28948	255.6
[M+Na]+	761.27142	265.7
[M-H]-	737.27492	254.1
[M+NH4]+	756.31602	258.6
[M+K]+	777.24536	252.1
[M+H-H2O]+	721.27946	238.4
[M+HCOO]-	783.28040	259.9
[M+CH3COO]-	797.29605	263.2
[M+Na-2H]-	759.25687	263.1
[M]+	738.28165	274.5
[M]-	738.28275	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

739.28948

255.6

[M+Na]+

761.27142

265.7

[M-H]-

737.27492

254.1

[M+NH4]+

756.31602

258.6

[M+K]+

777.24536

252.1

[M+H-H2O]+

721.27946

238.4

[M+HCOO]-

783.28040

259.9

[M+CH3COO]-

797.29605

263.2

[M+Na-2H]-

759.25687

263.1

[M]+

738.28165

274.5

[M]-

738.28275

274.5

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

Rifamycin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe