PubChemLite - Yanucamide a (C33H47N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)O[C@H](C(=O)N([C@@H](C(=O)NCCC(=O)OC(C(C(=O)N1)(C)C)CCCC#C)CC2=CC=CC=C2)C)C(C)C

InChI

InChI=1S/C33H47N3O7/c1-9-10-12-17-25-33(6,7)32(41)35-27(21(2)3)31(40)43-28(22(4)5)30(39)36(8)24(20-23-15-13-11-14-16-23)29(38)34-19-18-26(37)42-25/h1,11,13-16,21-22,24-25,27-28H,10,12,17-20H2,2-8H3,(H,34,38)(H,35,41)/t24-,25?,27+,28+/m1/s1

InChIKey

UJLAUQGSVXILEB-AEDGQBGKSA-N

Compound name

(2S,5R,16S)-5-benzyl-4,13,13-trimethyl-12-pent-4-ynyl-2,16-di(propan-2-yl)-1,11-dioxa-4,7,15-triazacycloheptadecane-3,6,10,14,17-pentone

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]+	598.34871	234.7
[M+Na]+	620.33065	240.1
[M-H]-	596.33415	232.1
[M+NH4]+	615.37525	228.8
[M+K]+	636.30459	235.3
[M+H-H2O]+	580.33869	223.2
[M+HCOO]-	642.33963	231.2
[M+CH3COO]-	656.35528	255.4
[M+Na-2H]-	618.31610	223.0
[M]+	597.34088	224.9
[M]-	597.34198	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.34871

234.7

[M+Na]+

620.33065

240.1

[M-H]-

596.33415

232.1

[M+NH4]+

615.37525

228.8

[M+K]+

636.30459

235.3

[M+H-H2O]+

580.33869

223.2

[M+HCOO]-

642.33963

231.2

[M+CH3COO]-

656.35528

255.4

[M+Na-2H]-

618.31610

223.0

[M]+

597.34088

224.9

[M]-

597.34198

224.9

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

Yanucamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe