PubChemLite - Usistapide (C34H31F3N2O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@@H](C1=CC=CC=C1)N2CCC(CC2)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m1/s1

InChIKey

WSYALRNYQFNNGP-WJOKGBTCSA-N

Compound name

methyl (2R)-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-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]+	573.23598	239.0
[M+Na]+	595.21792	239.6
[M-H]-	571.22142	246.8
[M+NH4]+	590.26252	238.5
[M+K]+	611.19186	232.5
[M+H-H2O]+	555.22596	222.1
[M+HCOO]-	617.22690	247.9
[M+CH3COO]-	631.24255	255.6
[M+Na-2H]-	593.20337	234.5
[M]+	572.22815	230.7
[M]-	572.22925	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.23598

239.0

[M+Na]+

595.21792

239.6

[M-H]-

571.22142

246.8

[M+NH4]+

590.26252

238.5

[M+K]+

611.19186

232.5

[M+H-H2O]+

555.22596

222.1

[M+HCOO]-

617.22690

247.9

[M+CH3COO]-

631.24255

255.6

[M+Na-2H]-

593.20337

234.5

[M]+

572.22815

230.7

[M]-

572.22925

230.7

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

Usistapide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe