Ns00117914 (C47H63N3O12)

Structural Information

Molecular Formula

SMILES

CC1C(/C=C\OC2(C(=O)C3=C(O2)C(=C(C4=C3C5=NC6(CCN(CC6)CC(C)C)N=C5C(=C4O)CC(=O)/C(=C/C=CC(C(C(C(C(C1OC(=O)C)C)O)C)O)CO)/C)O)C)C)OC

InChI

InChI=1S/C47H63N3O12/c1-23(2)21-50-17-15-47(16-18-50)48-37-31-20-32(53)24(3)12-11-13-30(22-51)40(55)26(5)39(54)27(6)43(61-29(8)52)25(4)33(59-10)14-19-60-46(9)45(58)36-34(38(37)49-47)35(42(31)57)41(56)28(7)44(36)62-46/h11-14,19,23,25-27,30,33,39-40,43,51,54-57H,15-18,20-22H2,1-10H3/b13-11?,19-14-,24-12+

InChIKey

XCAPTMBHKWHZHF-ZCFOXJOFSA-N

Compound name

[(9Z,21E)-2,15,17,32-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-27,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-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]+	862.448436	279.1
[M+Na]+	884.430378	287.1
[M-H]-	860.433884	276.4
[M+NH4]+	879.474983	280.7
[M+K]+	900.404318	271.3
[M+H-H2O]+	844.438420	259.8
[M+HCOO]-	906.439361	281.6
[M+CH3COO]-	920.455011	284.4
[M+Na-2H]-	882.415826	285.7
[M]+	861.44061142	295.1
[M]-	861.44170858	295.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.448436

279.1

[M+Na]+

884.430378

287.1

[M-H]-

860.433884

276.4

[M+NH4]+

879.474983

280.7

[M+K]+

900.404318

271.3

[M+H-H2O]+

844.438420

259.8

[M+HCOO]-

906.439361

281.6

[M+CH3COO]-

920.455011

284.4

[M+Na-2H]-

882.415826

285.7

[M]+

861.44061142

295.1

[M]-

861.44170858

295.1

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

Ns00117914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe