PubChemLite - Angiolam a (C34H53NO7)

Structural Information

Molecular Formula

SMILES

CC1CCC(OC(=O)/C(=C/C(C(C(C(=O)CCC(NC(=O)CC1=O)C)C)O)C)/C)/C=C/C(C)CCC(/C(=C\C=C)/C)O

InChI

InChI=1S/C34H53NO7/c1-9-10-22(3)29(36)17-12-21(2)11-15-28-16-13-23(4)31(38)20-32(39)35-26(7)14-18-30(37)27(8)33(40)24(5)19-25(6)34(41)42-28/h9-11,15,19,21,23-24,26-29,33,36,40H,1,12-14,16-18,20H2,2-8H3,(H,35,39)/b15-11+,22-10-,25-19+

InChIKey

GRCRWFPQJFBHLG-ZXXIUXGKSA-N

Compound name

(17E)-15-hydroxy-2-[(1E,7Z)-6-hydroxy-3,7-dimethyldeca-1,7,9-trienyl]-5,10,14,16,18-pentamethyl-1-oxa-9-azacyclononadec-17-ene-6,8,13,19-tetrone

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]+	588.38948	238.4
[M+Na]+	610.37142	242.3
[M+NH4]+	605.41602	236.0
[M+K]+	626.34536	240.0
[M-H]-	586.37492	236.9
[M+Na-2H]-	608.35687	232.7
[M]+	587.38165	237.2
[M]-	587.38275	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.38948

238.4

[M+Na]+

610.37142

242.3

[M+NH4]+

605.41602

236.0

[M+K]+

626.34536

240.0

[M-H]-

586.37492

236.9

[M+Na-2H]-

608.35687

232.7

[M]+

587.38165

237.2

[M]-

587.38275

237.2

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

Angiolam a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe