PubChemLite - Haterumaimide f (C20H30ClNO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30ClNO4/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/h11-15,17,23-24H,1,5-9H2,2-4H3,(H,22,25,26)/t11-,12+,13-,14-,15+,17-,20+/m0/s1

InChIKey

ILPIGMAGHRKRKI-WMRABNJFSA-N

Compound name

(3R)-3-[(1S)-2-[(1S,4R,4aS,7S,8aR)-7-chloro-4-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]+	384.19362	189.7
[M+Na]+	406.17556	196.0
[M-H]-	382.17906	191.0
[M+NH4]+	401.22016	206.3
[M+K]+	422.14950	189.1
[M+H-H2O]+	366.18360	186.3
[M+HCOO]-	428.18454	192.3
[M+CH3COO]-	442.20019	214.3
[M+Na-2H]-	404.16101	184.1
[M]+	383.18579	184.3
[M]-	383.18689	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.19362

189.7

[M+Na]+

406.17556

196.0

[M-H]-

382.17906

191.0

[M+NH4]+

401.22016

206.3

[M+K]+

422.14950

189.1

[M+H-H2O]+

366.18360

186.3

[M+HCOO]-

428.18454

192.3

[M+CH3COO]-

442.20019

214.3

[M+Na-2H]-

404.16101

184.1

[M]+

383.18579

184.3

[M]-

383.18689

184.3

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

Haterumaimide f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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