PubChemLite - Brovincamine (C21H25BrN2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)Br

InChI

InChI=1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1

InChIKey

WYIJGAVIVKPUGJ-GIVPXCGWSA-N

Compound name

methyl (15S,17S,19S)-4-bromo-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

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]+	433.11214	197.0
[M+Na]+	455.09408	206.7
[M-H]-	431.09758	200.5
[M+NH4]+	450.13868	217.0
[M+K]+	471.06802	194.9
[M+H-H2O]+	415.10212	194.9
[M+HCOO]-	477.10306	203.5
[M+CH3COO]-	491.11871	206.5
[M+Na-2H]-	453.07953	200.9
[M]+	432.10431	216.0
[M]-	432.10541	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11214

197.0

[M+Na]+

455.09408

206.7

[M-H]-

431.09758

200.5

[M+NH4]+

450.13868

217.0

[M+K]+

471.06802

194.9

[M+H-H2O]+

415.10212

194.9

[M+HCOO]-

477.10306

203.5

[M+CH3COO]-

491.11871

206.5

[M+Na-2H]-

453.07953

200.9

[M]+

432.10431

216.0

[M]-

432.10541

216.0

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

Brovincamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe