PubChemLite - Haterumaimide k (C22H32ClNO5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(C[C@@H](C[C@]2([C@H]1CCC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)C)Cl)C

InChI

InChI=1S/C22H32ClNO5/c1-12-5-6-18-21(3,11-29-13(2)25)9-14(23)10-22(18,4)16(12)8-17(26)15-7-19(27)24-20(15)28/h14-18,26H,1,5-11H2,2-4H3,(H,24,27,28)/t14-,15+,16-,17-,18-,21-,22+/m0/s1

InChIKey

AFFPGKCUGKVLPW-QMPKQDNESA-N

Compound name

[(1R,3R,4aR,5S,8aR)-3-chloro-5-[(2S)-2-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-hydroxyethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

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]+	426.20418	198.6
[M+Na]+	448.18612	203.4
[M-H]-	424.18962	200.7
[M+NH4]+	443.23072	213.7
[M+K]+	464.16006	197.6
[M+H-H2O]+	408.19416	194.7
[M+HCOO]-	470.19510	201.5
[M+CH3COO]-	484.21075	222.8
[M+Na-2H]-	446.17157	192.5
[M]+	425.19635	195.5
[M]-	425.19745	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.20418

198.6

[M+Na]+

448.18612

203.4

[M-H]-

424.18962

200.7

[M+NH4]+

443.23072

213.7

[M+K]+

464.16006

197.6

[M+H-H2O]+

408.19416

194.7

[M+HCOO]-

470.19510

201.5

[M+CH3COO]-

484.21075

222.8

[M+Na-2H]-

446.17157

192.5

[M]+

425.19635

195.5

[M]-

425.19745

195.5

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

Haterumaimide k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe