PubChemLite - Bw 373u86 (C27H37N3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C

InChI

InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1

InChIKey

LBLDMHBSVIVJPM-YZIHRLCOSA-N

Compound name

4-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

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]+	436.29585	212.3
[M+Na]+	458.27779	223.9
[M+NH4]+	453.32239	217.5
[M+K]+	474.25173	216.6
[M-H]-	434.28129	217.0
[M+Na-2H]-	456.26324	217.6
[M]+	435.28802	215.1
[M]-	435.28912	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.29585

212.3

[M+Na]+

458.27779

223.9

[M+NH4]+

453.32239

217.5

[M+K]+

474.25173

216.6

[M-H]-

434.28129

217.0

[M+Na-2H]-

456.26324

217.6

[M]+

435.28802

215.1

[M]-

435.28912

215.1

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

Bw 373u86

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe