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	186.0
[M+Na]+	552.22848	186.7
[M+NH4]+	547.27308	185.7
[M+K]+	568.20242	185.5
[M-H]-	528.23198	183.9
[M+Na-2H]-	550.21393	183.6
[M]+	529.23871	185.3
[M]-	529.23981	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.24654

186.0

[M+Na]+

552.22848

186.7

[M+NH4]+

547.27308

185.7

[M+K]+

568.20242

185.5

[M-H]-

528.23198

183.9

[M+Na-2H]-

550.21393

183.6

[M]+

529.23871

185.3

[M]-

529.23981

185.3

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