Haterumaimide q (C20H31NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1

InChIKey

PPQGMYUYEYHPEL-ZVZFHZCBSA-N

Compound name

(3R)-3-[(1S)-2-[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-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]+	350.232576	185.0
[M+Na]+	372.214518	189.7
[M-H]-	348.218024	186.0
[M+NH4]+	367.259123	201.8
[M+K]+	388.188458	184.3
[M+H-H2O]+	332.222560	180.4
[M+HCOO]-	394.223501	191.9
[M+CH3COO]-	408.239151	209.4
[M+Na-2H]-	370.199966	180.3
[M]+	349.22475142	177.1
[M]-	349.22584858	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.232576

185.0

[M+Na]+

372.214518

189.7

[M-H]-

348.218024

186.0

[M+NH4]+

367.259123

201.8

[M+K]+

388.188458

184.3

[M+H-H2O]+

332.222560

180.4

[M+HCOO]-

394.223501

191.9

[M+CH3COO]-

408.239151

209.4

[M+Na-2H]-

370.199966

180.3

[M]+

349.22475142

177.1

[M]-

349.22584858

177.1

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

Haterumaimide q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe