PubChemLite - 3-morpholinorifamycin sv (C41H54N2O13)

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)C(=C2N5CCOCC5)O)O)\C

InChI

InChI=1S/C41H54N2O13/c1-19-11-10-12-20(2)40(51)42-30-31(43-14-17-53-18-15-43)36(49)27-28(35(30)48)34(47)24(6)38-29(27)39(50)41(8,56-38)54-16-13-26(52-9)21(3)37(55-25(7)44)23(5)33(46)22(4)32(19)45/h10-13,16,19,21-23,26,32-33,37,45-49H,14-15,17-18H2,1-9H3,(H,42,51)/b11-10+,16-13+,20-12+

InChIKey

CJYAFHWRWQLMEB-XOSXFVNUSA-N

Compound name

[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-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]+	783.36988	264.6
[M+Na]+	805.35182	269.8
[M-H]-	781.35532	259.2
[M+NH4]+	800.39642	264.8
[M+K]+	821.32576	256.9
[M+H-H2O]+	765.35986	251.7
[M+HCOO]-	827.36080	266.2
[M+CH3COO]-	841.37645	269.0
[M+Na-2H]-	803.33727	267.5
[M]+	782.36205	274.6
[M]-	782.36315	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

783.36988

264.6

[M+Na]+

805.35182

269.8

[M-H]-

781.35532

259.2

[M+NH4]+

800.39642

264.8

[M+K]+

821.32576

256.9

[M+H-H2O]+

765.35986

251.7

[M+HCOO]-

827.36080

266.2

[M+CH3COO]-

841.37645

269.0

[M+Na-2H]-

803.33727

267.5

[M]+

782.36205

274.6

[M]-

782.36315

274.6

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

3-morpholinorifamycin sv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe