PubChemLite - Ns00117927 (C46H61N3O11)

Structural Information

Molecular Formula

SMILES

CC1/C=C\C=C(/C(=O)CC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)O)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)\C

InChI

InChI=1S/C46H61N3O11/c1-22(2)21-49-17-15-46(16-18-49)47-36-30-20-32(52)23(3)12-11-13-24(4)38(53)26(6)39(54)27(7)42(59-29(9)50)25(5)31(51)14-19-58-45(10)44(57)35-33(37(36)48-46)34(41(30)56)40(55)28(8)43(35)60-45/h11-14,19,22,24-27,31,38-39,42,51,53-56H,15-18,20-21H2,1-10H3/b13-11-,19-14?,23-12-

InChIKey

XOUSJMYWSZKAJD-MDQZGSPOSA-N

Compound name

[(19Z,21Z)-2,11,15,17,32-pentahydroxy-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]+	832.43788	275.3
[M+Na]+	854.41982	283.5
[M-H]-	830.42332	272.7
[M+NH4]+	849.46442	277.0
[M+K]+	870.39376	267.9
[M+H-H2O]+	814.42786	256.0
[M+HCOO]-	876.42880	278.0
[M+CH3COO]-	890.44445	280.9
[M+Na-2H]-	852.40527	282.0
[M]+	831.43005	292.0
[M]-	831.43115	292.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

832.43788

275.3

[M+Na]+

854.41982

283.5

[M-H]-

830.42332

272.7

[M+NH4]+

849.46442

277.0

[M+K]+

870.39376

267.9

[M+H-H2O]+

814.42786

256.0

[M+HCOO]-

876.42880

278.0

[M+CH3COO]-

890.44445

280.9

[M+Na-2H]-

852.40527

282.0

[M]+

831.43005

292.0

[M]-

831.43115

292.0

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

Ns00117927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe