PubChemLite - Reprimun (C46H56N2O14)

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/OCCOC5=CC=CC=C5)\C

InChI

InChI=1S/C46H56N2O14/c1-23-14-13-15-24(2)45(56)48-36-31(22-47-60-21-20-58-30-16-11-10-12-17-30)40(53)33-34(41(36)54)39(52)28(6)43-35(33)44(55)46(8,62-43)59-19-18-32(57-9)25(3)42(61-29(7)49)27(5)38(51)26(4)37(23)50/h10-19,22-23,25-27,32,37-38,42,50-54H,20-21H2,1-9H3,(H,48,56)/b14-13+,19-18+,24-15+,47-22+

InChIKey

SYTUVFMLCUYKEL-CFLDOXKCSA-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)-2-phenoxyethoxyiminomethyl]-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]+	861.38045	281.3
[M+Na]+	883.36239	288.0
[M-H]-	859.36589	278.3
[M+NH4]+	878.40699	282.5
[M+K]+	899.33633	273.9
[M+H-H2O]+	843.37043	266.5
[M+HCOO]-	905.37137	283.5
[M+CH3COO]-	919.38702	285.9
[M+Na-2H]-	881.34784	286.0
[M]+	860.37262	295.4
[M]-	860.37372	295.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.38045

281.3

[M+Na]+

883.36239

288.0

[M-H]-

859.36589

278.3

[M+NH4]+

878.40699

282.5

[M+K]+

899.33633

273.9

[M+H-H2O]+

843.37043

266.5

[M+HCOO]-

905.37137

283.5

[M+CH3COO]-

919.38702

285.9

[M+Na-2H]-

881.34784

286.0

[M]+

860.37262

295.4

[M]-

860.37372

295.4

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

Reprimun

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe