PubChemLite - 357400-13-6 (C30H38FN3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F

InChI

InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1

InChIKey

VHHVPDKNKPNKHY-JDXGNMNLSA-N

Compound name

[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate

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]+	492.30208	222.2
[M+Na]+	514.28402	234.4
[M+NH4]+	509.32862	230.1
[M+K]+	530.25796	227.4
[M-H]-	490.28752	232.7
[M+Na-2H]-	512.26947	229.7
[M]+	491.29425	228.1
[M]-	491.29535	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.30208

222.2

[M+Na]+

514.28402

234.4

[M+NH4]+

509.32862

230.1

[M+K]+

530.25796

227.4

[M-H]-

490.28752

232.7

[M+Na-2H]-

512.26947

229.7

[M]+

491.29425

228.1

[M]-

491.29535

228.1

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

357400-13-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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