PubChemLite - 13-demethyldysidenin (C16H21Cl6N3O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C[C@@H](C(=O)NCC1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C16H21Cl6N3O2S/c1-9(15(17,18)19)6-11(14(27)24-8-12-23-4-5-28-12)25(3)13(26)7-10(2)16(20,21)22/h4-5,9-11H,6-8H2,1-3H3,(H,24,27)/t9-,10-,11-/m0/s1

InChIKey

KDAYUPCSRRZKKN-DCAQKATOSA-N

Compound name

(2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-(1,3-thiazol-2-ylmethyl)pentanamide

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]+	529.95583	211.6
[M+Na]+	551.93777	212.5
[M-H]-	527.94127	209.3
[M+NH4]+	546.98237	218.4
[M+K]+	567.91171	210.0
[M+H-H2O]+	511.94581	208.0
[M+HCOO]-	573.94675	194.7
[M+CH3COO]-	587.96240	239.8
[M+Na-2H]-	549.92322	203.1
[M]+	528.94800	211.8
[M]-	528.94910	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.95583

211.6

[M+Na]+

551.93777

212.5

[M-H]-

527.94127

209.3

[M+NH4]+

546.98237

218.4

[M+K]+

567.91171

210.0

[M+H-H2O]+

511.94581

208.0

[M+HCOO]-

573.94675

194.7

[M+CH3COO]-

587.96240

239.8

[M+Na-2H]-

549.92322

203.1

[M]+

528.94800

211.8

[M]-

528.94910

211.8

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

13-demethyldysidenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe