PubChemLite - 1069114-13-1 (C37H31F6N3O)

Structural Information

Molecular Formula

SMILES

C1CC[C@@H]([C@H](C1)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CC4=C(C5=CC=CC=C5C=C4)C6=C(C3)C=CC7=CC=CC=C76

InChI

InChI=1S/C37H31F6N3O/c38-36(39,40)26-17-27(37(41,42)43)19-28(18-26)44-35(47)45-31-11-5-6-12-32(31)46-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-46)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32H,5-6,11-12,20-21H2,(H2,44,45,47)/t31-,32-/m0/s1

InChIKey

BDXWHNAYVACKSW-ACHIHNKUSA-N

Compound name

1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea

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]+	648.24438	214.5
[M+Na]+	670.22632	220.0
[M+NH4]+	665.27092	216.6
[M+K]+	686.20026	214.8
[M-H]-	646.22982	213.6
[M+Na-2H]-	668.21177	216.7
[M]+	647.23655	214.8
[M]-	647.23765	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

648.24438

214.5

[M+Na]+

670.22632

220.0

[M+NH4]+

665.27092

216.6

[M+K]+

686.20026

214.8

[M-H]-

646.22982

213.6

[M+Na-2H]-

668.21177

216.7

[M]+

647.23655

214.8

[M]-

647.23765

214.8

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

1069114-13-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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