3-formylrifamycin sv o-(2-propynyl)oxime (C41H50N2O13)

Structural Information

Molecular Formula

SMILES

CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCC#C)\C

InChI

InChI=1S/C41H50N2O13/c1-11-16-54-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)56-41(9,39(30)50)53-17-15-27(52-10)21(4)37(55-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h1,12-15,17-19,21-23,27,32-33,37,45-49H,16H2,2-10H3,(H,43,51)/b13-12+,17-15+,20-14+,42-18+

InChIKey

LKFNRYSRXFJAGZ-CFQHGCHSSA-N

Compound name

[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-prop-2-ynoxyiminomethyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-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]+	779.338576	283.3
[M+Na]+	801.320518	287.5
[M-H]-	777.324024	274.5
[M+NH4]+	796.365123	282.2
[M+K]+	817.294458	274.7
[M+H-H2O]+	761.328560	269.1
[M+HCOO]-	823.329501	283.1
[M+CH3COO]-	837.345151	285.4
[M+Na-2H]-	799.305966	285.1
[M]+	778.33075142	291.4
[M]-	778.33184858	291.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.338576

283.3

[M+Na]+

801.320518

287.5

[M-H]-

777.324024

274.5

[M+NH4]+

796.365123

282.2

[M+K]+

817.294458

274.7

[M+H-H2O]+

761.328560

269.1

[M+HCOO]-

823.329501

283.1

[M+CH3COO]-

837.345151

285.4

[M+Na-2H]-

799.305966

285.1

[M]+

778.33075142

291.4

[M]-

778.33184858

291.4

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

3-formylrifamycin sv o-(2-propynyl)oxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe