PubChemLite - Haterumaimide a (C22H31Cl2NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](C[C@H]([C@@H](C2(C)C)Cl)Cl)([C@H](C1=C)C[C@@H]([C@H]3CC(=O)NC3=O)O)C

InChI

InChI=1S/C22H31Cl2NO5/c1-10-13(7-15(27)12-6-18(28)25-20(12)29)22(5)9-14(23)19(24)21(3,4)17(22)8-16(10)30-11(2)26/h12-17,19,27H,1,6-9H2,2-5H3,(H,25,28,29)/t12-,13+,14-,15+,16+,17+,19+,22-/m1/s1

InChIKey

UUYRHGFLYNZBNK-PACQXOTKSA-N

Compound name

[(2S,4R,4aR,6R,7R,8aR)-6,7-dichloro-4-[(2S)-2-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-hydroxyethyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] 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]+	460.16521	200.2
[M+Na]+	482.14715	207.1
[M-H]-	458.15065	202.5
[M+NH4]+	477.19175	215.0
[M+K]+	498.12109	200.5
[M+H-H2O]+	442.15519	198.0
[M+HCOO]-	504.15613	198.5
[M+CH3COO]-	518.17178	229.4
[M+Na-2H]-	480.13260	192.9
[M]+	459.15738	199.2
[M]-	459.15848	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16521

200.2

[M+Na]+

482.14715

207.1

[M-H]-

458.15065

202.5

[M+NH4]+

477.19175

215.0

[M+K]+

498.12109

200.5

[M+H-H2O]+

442.15519

198.0

[M+HCOO]-

504.15613

198.5

[M+CH3COO]-

518.17178

229.4

[M+Na-2H]-

480.13260

192.9

[M]+

459.15738

199.2

[M]-

459.15848

199.2

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

Haterumaimide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe