PubChemLite - 7'-bromodemethoxy geldanoxazone (C34H40BrN3O8)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C(/C=C(/C(C(/C=C\C=C(\C(=O)NC2=CC3=NC4=C(C=C(C=C4)Br)OC3=C(C1)C2=O)/C)OC)OC(=O)N)\C)C)O)OC

InChI

InChI=1S/C34H40BrN3O8/c1-17-12-22-30(40)24(16-25-32(22)45-27-15-21(35)10-11-23(27)37-25)38-33(41)18(2)8-7-9-26(43-5)31(46-34(36)42)20(4)14-19(3)29(39)28(13-17)44-6/h7-11,14-17,19,26,28-29,31,39H,12-13H2,1-6H3,(H2,36,42)(H,38,41)/b9-7-,18-8+,20-14+

InChIKey

GRRRVBFXHGBGOJ-DOMYYLLWSA-N

Compound name

[(4E,6Z,10E)-23-bromo-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,30-dioxo-20-oxa-2,27-diazatetracyclo[16.11.1.019,28.021,26]triaconta-1(29),4,6,10,18,21(26),22,24,27-nonaen-9-yl] carbamate

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]+	698.20718	261.6
[M+Na]+	720.18912	268.1
[M-H]-	696.19262	264.0
[M+NH4]+	715.23372	259.5
[M+K]+	736.16306	260.6
[M+H-H2O]+	680.19716	260.8
[M+HCOO]-	742.19810	263.2
[M+CH3COO]-	756.21375	267.7
[M+Na-2H]-	718.17457	256.3
[M]+	697.19935	279.4
[M]-	697.20045	279.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.20718

261.6

[M+Na]+

720.18912

268.1

[M-H]-

696.19262

264.0

[M+NH4]+

715.23372

259.5

[M+K]+

736.16306

260.6

[M+H-H2O]+

680.19716

260.8

[M+HCOO]-

742.19810

263.2

[M+CH3COO]-

756.21375

267.7

[M+Na-2H]-

718.17457

256.3

[M]+

697.19935

279.4

[M]-

697.20045

279.4

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

7'-bromodemethoxy geldanoxazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe