PubChemLite - Bms-986158 (C30H33N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C(C=C4)C(C)(C)O)N=C2

InChI

InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3/t29-/m1/s1

InChIKey

KGERZPVQIRYWRK-GDLZYMKVSA-N

Compound name

2-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

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]+	496.27071	224.3
[M+Na]+	518.25265	231.7
[M-H]-	494.25615	232.8
[M+NH4]+	513.29725	227.4
[M+K]+	534.22659	224.6
[M+H-H2O]+	478.26069	212.0
[M+HCOO]-	540.26163	233.1
[M+CH3COO]-	554.27728	230.4
[M+Na-2H]-	516.23810	221.5
[M]+	495.26288	226.0
[M]-	495.26398	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.27071

224.3

[M+Na]+

518.25265

231.7

[M-H]-

494.25615

232.8

[M+NH4]+

513.29725

227.4

[M+K]+

534.22659

224.6

[M+H-H2O]+

478.26069

212.0

[M+HCOO]-

540.26163

233.1

[M+CH3COO]-

554.27728

230.4

[M+Na-2H]-

516.23810

221.5

[M]+

495.26288

226.0

[M]-

495.26398

226.0

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

Bms-986158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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