PubChemLite - Chembl52964 (C28H23Br2N3O7)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C4=C(C=CC(=C4)Br)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C=CC(=C6)Br

InChI

InChI=1S/C28H23Br2N3O7/c1-32-26(37)19-17-12-7-10(29)3-5-14(12)31-21(17)22-18(20(19)27(32)38)13-8-11(30)4-6-15(13)33(22)28-24(36)23(35)25(39-2)16(9-34)40-28/h3-8,16,23-25,28,31,34-36H,9H2,1-2H3

InChIKey

DEZGMCLFUSECBD-UHFFFAOYSA-N

Compound name

7,19-dibromo-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

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]+	671.99758	224.5
[M+Na]+	693.97952	234.0
[M-H]-	669.98302	232.8
[M+NH4]+	689.02412	233.4
[M+K]+	709.95346	223.8
[M+H-H2O]+	653.98756	233.0
[M+HCOO]-	715.98850	228.2
[M+CH3COO]-	730.00415	232.0
[M+Na-2H]-	691.96497	220.3
[M]+	670.98975	261.3
[M]-	670.99085	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.99758

224.5

[M+Na]+

693.97952

234.0

[M-H]-

669.98302

232.8

[M+NH4]+

689.02412

233.4

[M+K]+

709.95346

223.8

[M+H-H2O]+

653.98756

233.0

[M+HCOO]-

715.98850

228.2

[M+CH3COO]-

730.00415

232.0

[M+Na-2H]-

691.96497

220.3

[M]+

670.98975

261.3

[M]-

670.99085

261.3

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

Chembl52964

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe