PubChemLite - Haterumaimide g (C20H28ClNO4)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H](CC([C@@H]1C(=O)CC(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)(C)C)Cl

InChI

InChI=1S/C20H28ClNO4/c1-10-5-15(24)17-19(2,3)8-11(21)9-20(17,4)13(10)7-14(23)12-6-16(25)22-18(12)26/h11-14,17,23H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,17-,20+/m0/s1

InChIKey

NWRSNRSZAJAFCO-KHVISUPTSA-N

Compound name

(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

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]+	382.17798	187.5
[M+Na]+	404.15992	194.5
[M-H]-	380.16342	190.3
[M+NH4]+	399.20452	204.8
[M+K]+	420.13386	187.7
[M+H-H2O]+	364.16796	183.9
[M+HCOO]-	426.16890	191.8
[M+CH3COO]-	440.18455	215.8
[M+Na-2H]-	402.14537	182.5
[M]+	381.17015	183.2
[M]-	381.17125	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17798

187.5

[M+Na]+

404.15992

194.5

[M-H]-

380.16342

190.3

[M+NH4]+

399.20452

204.8

[M+K]+

420.13386

187.7

[M+H-H2O]+

364.16796

183.9

[M+HCOO]-

426.16890

191.8

[M+CH3COO]-

440.18455

215.8

[M+Na-2H]-

402.14537

182.5

[M]+

381.17015

183.2

[M]-

381.17125

183.2

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

Haterumaimide g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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