PubChemLite - Bastadin 14 (C34H25Br5N4O8)

Structural Information

Molecular Formula

SMILES

C1CNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)C/C(=N\O)/C(=O)N/C=C/C4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br

InChI

InChI=1S/C34H25Br5N4O8/c35-20-7-16-1-2-27(20)50-28-15-19(11-22(37)30(28)44)13-26(43-49)34(47)40-5-3-17-9-23(38)32(24(39)10-17)51-29-14-18(8-21(36)31(29)45)4-6-41-33(46)25(12-16)42-48/h1-3,5,7-11,14-15,44-45,48-49H,4,6,12-13H2,(H,40,47)(H,41,46)/b5-3+,42-25+,43-26+

InChIKey

HXWATZFIMWEHEG-XDDRAWHZSA-N

Compound name

(12E,25E,28E)-5,16,21,32,33-pentabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),28,30,33,36-tridecaene-11,26-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]+	1012.7662	307.6
[M+Na]+	1034.7481	309.0
[M-H]-	1010.7516	306.8
[M+NH4]+	1029.7927	307.7
[M+K]+	1050.7221	305.9
[M+H-H2O]+	994.75616	304.9
[M+HCOO]-	1056.7571	307.9
[M+CH3COO]-	1070.7728	308.2
[M+Na-2H]-	1032.7336	307.8
[M]+	1011.7584	309.6
[M]-	1011.7594	309.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1012.7662

307.6

[M+Na]+

1034.7481

309.0

[M-H]-

1010.7516

306.8

[M+NH4]+

1029.7927

307.7

[M+K]+

1050.7221

305.9

[M+H-H2O]+

994.75616

304.9

[M+HCOO]-

1056.7571

307.9

[M+CH3COO]-

1070.7728

308.2

[M+Na-2H]-

1032.7336

307.8

[M]+

1011.7584

309.6

[M]-

1011.7594

309.6

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

Bastadin 14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe