PubChemLite - Hydroxyhomodestruxin b (C31H53N5O8)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(C)(C)O)C)C)C(C)CC)C

InChI

InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)

InChIKey

XRVWELKGJFSFHT-UHFFFAOYSA-N

Compound name

13,16-di(butan-2-yl)-3-(2-hydroxy-2-methylpropyl)-10,11,14-trimethyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

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]+	624.39668	250.8
[M+Na]+	646.37862	252.5
[M-H]-	622.38212	245.8
[M+NH4]+	641.42322	243.3
[M+K]+	662.35256	249.8
[M+H-H2O]+	606.38666	248.9
[M+HCOO]-	668.38760	244.1
[M+CH3COO]-	682.40325	259.5
[M+Na-2H]-	644.36407	235.8
[M]+	623.38885	244.3
[M]-	623.38995	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.39668

250.8

[M+Na]+

646.37862

252.5

[M-H]-

622.38212

245.8

[M+NH4]+

641.42322

243.3

[M+K]+

662.35256

249.8

[M+H-H2O]+

606.38666

248.9

[M+HCOO]-

668.38760

244.1

[M+CH3COO]-

682.40325

259.5

[M+Na-2H]-

644.36407

235.8

[M]+

623.38885

244.3

[M]-

623.38995

244.3

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

Hydroxyhomodestruxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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