PubChemLite - Malformin a (C23H39N5O5S2)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O

InChI

InChI=1S/C23H39N5O5S2/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)

InChIKey

RNCGDQLZIATDOU-UHFFFAOYSA-N

Compound name

4-butan-2-yl-7-(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

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]+	530.24654	193.5
[M+Na]+	552.22848	195.4
[M-H]-	528.23198	187.5
[M+NH4]+	547.27308	192.2
[M+K]+	568.20242	193.2
[M+H-H2O]+	512.23652	192.0
[M+HCOO]-	574.23746	186.3
[M+CH3COO]-	588.25311	244.1
[M+Na-2H]-	550.21393	186.2
[M]+	529.23871	189.1
[M]-	529.23981	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24654

193.5

[M+Na]+

552.22848

195.4

[M-H]-

528.23198

187.5

[M+NH4]+

547.27308

192.2

[M+K]+

568.20242

193.2

[M+H-H2O]+

512.23652

192.0

[M+HCOO]-

574.23746

186.3

[M+CH3COO]-

588.25311

244.1

[M+Na-2H]-

550.21393

186.2

[M]+

529.23871

189.1

[M]-

529.23981

189.1

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

Malformin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe