PubChemLite - Chembl51826 (C27H21Br2N3O7)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=C(C=C(C=C3)Br)C4=C5C(=C6C7=C(C=CC(=C7)Br)NC6=C42)C(=O)NC5=O)CO

InChI

InChI=1S/C27H21Br2N3O7/c1-38-24-15(8-33)39-27(23(35)22(24)34)32-14-5-3-10(29)7-12(14)17-19-18(25(36)31-26(19)37)16-11-6-9(28)2-4-13(11)30-20(16)21(17)32/h2-7,15,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)

InChIKey

VJBOQMQRYVPKIL-UHFFFAOYSA-N

Compound name

7,19-dibromo-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-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]+	657.98188	219.9
[M+Na]+	679.96382	228.9
[M-H]-	655.96732	227.2
[M+NH4]+	675.00842	228.5
[M+K]+	695.93776	218.3
[M+H-H2O]+	639.97186	228.6
[M+HCOO]-	701.97280	222.9
[M+CH3COO]-	715.98845	227.1
[M+Na-2H]-	677.94927	216.4
[M]+	656.97405	255.1
[M]-	656.97515	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.98188

219.9

[M+Na]+

679.96382

228.9

[M-H]-

655.96732

227.2

[M+NH4]+

675.00842

228.5

[M+K]+

695.93776

218.3

[M+H-H2O]+

639.97186

228.6

[M+HCOO]-

701.97280

222.9

[M+CH3COO]-

715.98845

227.1

[M+Na-2H]-

677.94927

216.4

[M]+

656.97405

255.1

[M]-

656.97515

255.1

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

Chembl51826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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