PubChemLite - 3-(4-(2-propynyl)-1-piperazinyl)iminomethylrifamycin sv (C45H58N4O12)

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/N5CCN(CC5)CC#C)\C

InChI

InChI=1S/C45H58N4O12/c1-11-16-48-17-19-49(20-18-48)46-22-30-35-40(55)33-32(39(30)54)34-42(28(7)38(33)53)61-45(9,43(34)56)59-21-15-31(58-10)25(4)41(60-29(8)50)27(6)37(52)26(5)36(51)23(2)13-12-14-24(3)44(57)47-35/h1,12-15,21-23,25-27,31,36-37,41,51-55H,16-20H2,2-10H3,(H,47,57)/b13-12+,21-15+,24-14+,46-22+

InChIKey

GMIXYAYETCNJNO-IABAURDOSA-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)-(4-prop-2-ynylpiperazin-1-yl)iminomethyl]-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]+	847.41243	294.1
[M+Na]+	869.39437	297.8
[M-H]-	845.39787	282.8
[M+NH4]+	864.43897	292.0
[M+K]+	885.36831	283.6
[M+H-H2O]+	829.40241	278.4
[M+HCOO]-	891.40335	292.7
[M+CH3COO]-	905.41900	294.7
[M+Na-2H]-	867.37982	292.6
[M]+	846.40460	301.6
[M]-	846.40570	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.41243

294.1

[M+Na]+

869.39437

297.8

[M-H]-

845.39787

282.8

[M+NH4]+

864.43897

292.0

[M+K]+

885.36831

283.6

[M+H-H2O]+

829.40241

278.4

[M+HCOO]-

891.40335

292.7

[M+CH3COO]-

905.41900

294.7

[M+Na-2H]-

867.37982

292.6

[M]+

846.40460

301.6

[M]-

846.40570

301.6

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

3-(4-(2-propynyl)-1-piperazinyl)iminomethylrifamycin sv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe