Ns00117915 (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)(C)O)/C)O)C)C)OC

InChI

InChI=1S/C47H63N3O12/c1-23(2)22-50-18-16-47(17-19-50)48-36-30-21-31(52)24(3)13-12-15-45(9,58)43(56)28(7)38(53)26(5)41(61-29(8)51)25(4)32(59-11)14-20-60-46(10)44(57)35-33(37(36)49-47)34(40(30)55)39(54)27(6)42(35)62-46/h12-15,20,23,25-26,28,32,38,41,43,53-56,58H,16-19,21-22H2,1-11H3/b15-12?,20-14-,24-13+

InChIKey

NPCFZNUOHYPOPT-FGGLYSIISA-N

Compound name

[(9Z,21E)-2,15,17,18,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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	275.3
[M+Na]+	884.430378	283.6
[M-H]-	860.433884	273.1
[M+NH4]+	879.474983	277.0
[M+K]+	900.404318	266.3
[M+H-H2O]+	844.438420	256.2
[M+HCOO]-	906.439361	278.0
[M+CH3COO]-	920.455011	280.9
[M+Na-2H]-	882.415826	282.4
[M]+	861.44061142	291.3
[M]-	861.44170858	291.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

862.448436

275.3

[M+Na]+

884.430378

283.6

[M-H]-

860.433884

273.1

[M+NH4]+

879.474983

277.0

[M+K]+

900.404318

266.3

[M+H-H2O]+

844.438420

256.2

[M+HCOO]-

906.439361

278.0

[M+CH3COO]-

920.455011

280.9

[M+Na-2H]-

882.415826

282.4

[M]+

861.44061142

291.3

[M]-

861.44170858

291.3

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

Ns00117915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe