PubChemLite - Nirogacestat (C27H41F2N5O)

Structural Information

Molecular Formula

SMILES

CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)F

InChI

InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1

InChIKey

VFCRKLWBYMDAED-REWPJTCUSA-N

Compound name

(2S)-2-[[(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-N-[1-[1-(2,2-dimethylpropylamino)-2-methylpropan-2-yl]imidazol-4-yl]pentanamide

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]+	490.33518	223.9
[M+Na]+	512.31712	225.4
[M-H]-	488.32062	225.0
[M+NH4]+	507.36172	230.6
[M+K]+	528.29106	220.1
[M+H-H2O]+	472.32516	212.8
[M+HCOO]-	534.32610	234.9
[M+CH3COO]-	548.34175	251.7
[M+Na-2H]-	510.30257	221.9
[M]+	489.32735	220.9
[M]-	489.32845	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.33518

223.9

[M+Na]+

512.31712

225.4

[M-H]-

488.32062

225.0

[M+NH4]+

507.36172

230.6

[M+K]+

528.29106

220.1

[M+H-H2O]+

472.32516

212.8

[M+HCOO]-

534.32610

234.9

[M+CH3COO]-

548.34175

251.7

[M+Na-2H]-

510.30257

221.9

[M]+

489.32735

220.9

[M]-

489.32845

220.9

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

Nirogacestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe