PubChemLite - Bb-bct-a (C31H38BrNO6)

Structural Information

Molecular Formula

SMILES

CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=C(C=C7)Br

InChI

InChI=1S/C31H38BrNO6/c1-19(38-26(35)20-4-7-22(32)8-5-20)23-10-11-30-24-9-6-21-16-29(36)13-12-27(21,2)31(24,39-29)25(34)17-28(23,30)18-33(3)14-15-37-30/h4-5,7-10,19,21,25,34,36H,6,11-18H2,1-3H3

InChIKey

NOGYGABWMBKDGJ-UHFFFAOYSA-N

Compound name

1-(9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl)ethyl 4-bromobenzoate

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]+	600.19551	226.5
[M+Na]+	622.17745	231.3
[M-H]-	598.18095	232.1
[M+NH4]+	617.22205	242.5
[M+K]+	638.15139	223.5
[M+H-H2O]+	582.18549	220.8
[M+HCOO]-	644.18643	220.2
[M+CH3COO]-	658.20208	230.8
[M+Na-2H]-	620.16290	228.8
[M]+	599.18768	240.7
[M]-	599.18878	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.19551

226.5

[M+Na]+

622.17745

231.3

[M-H]-

598.18095

232.1

[M+NH4]+

617.22205

242.5

[M+K]+

638.15139

223.5

[M+H-H2O]+

582.18549

220.8

[M+HCOO]-

644.18643

220.2

[M+CH3COO]-

658.20208

230.8

[M+Na-2H]-

620.16290

228.8

[M]+

599.18768

240.7

[M]-

599.18878

240.7

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

Bb-bct-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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