PubChemLite - (3z,9e)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one (C28H37NO4)

Structural Information

Molecular Formula

SMILES

CC1C/C=C/C2C(C(=C(C3C2(C(/C=C\C(C1)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)C)O

InChI

InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13-

InChIKey

UMHVFKLUODBPSC-JUDANRDHSA-N

Compound name

(3Z,9E)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one

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]+	452.27953	212.0
[M+Na]+	474.26147	218.1
[M-H]-	450.26497	212.5
[M+NH4]+	469.30607	222.3
[M+K]+	490.23541	211.7
[M+H-H2O]+	434.26951	208.3
[M+HCOO]-	496.27045	218.8
[M+CH3COO]-	510.28610	217.4
[M+Na-2H]-	472.24692	206.8
[M]+	451.27170	205.1
[M]-	451.27280	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.27953

212.0

[M+Na]+

474.26147

218.1

[M-H]-

450.26497

212.5

[M+NH4]+

469.30607

222.3

[M+K]+

490.23541

211.7

[M+H-H2O]+

434.26951

208.3

[M+HCOO]-

496.27045

218.8

[M+CH3COO]-

510.28610

217.4

[M+Na-2H]-

472.24692

206.8

[M]+

451.27170

205.1

[M]-

451.27280

205.1

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

(3z,9e)-16-benzyl-2,5,12-trihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,13-trien-18-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe