PubChemLite - Hydroxydestruxin b (C30H51N5O8)

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)C)C

InChI

InChI=1S/C30H51N5O8/c1-10-18(4)23-28(40)34(9)24(17(2)3)29(41)33(8)19(5)25(37)31-14-13-22(36)43-21(16-30(6,7)42)27(39)35-15-11-12-20(35)26(38)32-23/h17-21,23-24,42H,10-16H2,1-9H3,(H,31,37)(H,32,38)

InChIKey

COCZASXGUADHMT-UHFFFAOYSA-N

Compound name

16-butan-2-yl-3-(2-hydroxy-2-methylpropyl)-10,11,14-trimethyl-13-propan-2-yl-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]+	610.38108	247.0
[M+Na]+	632.36302	249.3
[M-H]-	608.36652	242.2
[M+NH4]+	627.40762	240.2
[M+K]+	648.33696	246.7
[M+H-H2O]+	592.37106	245.3
[M+HCOO]-	654.37200	240.7
[M+CH3COO]-	668.38765	256.8
[M+Na-2H]-	630.34847	232.4
[M]+	609.37325	240.3
[M]-	609.37435	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.38108

247.0

[M+Na]+

632.36302

249.3

[M-H]-

608.36652

242.2

[M+NH4]+

627.40762

240.2

[M+K]+

648.33696

246.7

[M+H-H2O]+

592.37106

245.3

[M+HCOO]-

654.37200

240.7

[M+CH3COO]-

668.38765

256.8

[M+Na-2H]-

630.34847

232.4

[M]+

609.37325

240.3

[M]-

609.37435

240.3

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

Hydroxydestruxin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe