PubChemLite - Hapalonamide h (C21H24N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])C(=O)C3=C(C2(C)C)C=CC=C3NC=O)C=C

InChI

InChI=1S/C21H24N2O2/c1-6-21(4)11-10-14-17(19(21)22-5)18(25)16-13(20(14,2)3)8-7-9-15(16)23-12-24/h6-9,12,14,17,19H,1,10-11H2,2-4H3,(H,23,24)/t14-,17-,19-,21+/m1/s1

InChIKey

JECFIXMTIIOGJS-QTRJSKNGSA-N

Compound name

N-[(7R,8R,8aS,10aR)-7-ethenyl-8-isocyano-7,10,10-trimethyl-9-oxo-6,8,8a,10a-tetrahydro-5H-anthracen-1-yl]formamide

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]+	337.19106	186.9
[M+Na]+	359.17300	197.5
[M-H]-	335.17650	190.0
[M+NH4]+	354.21760	204.0
[M+K]+	375.14694	182.5
[M+H-H2O]+	319.18104	179.2
[M+HCOO]-	381.18198	199.1
[M+CH3COO]-	395.19763	217.1
[M+Na-2H]-	357.15845	190.2
[M]+	336.18323	177.5
[M]-	336.18433	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19106

186.9

[M+Na]+

359.17300

197.5

[M-H]-

335.17650

190.0

[M+NH4]+

354.21760

204.0

[M+K]+

375.14694

182.5

[M+H-H2O]+

319.18104

179.2

[M+HCOO]-

381.18198

199.1

[M+CH3COO]-

395.19763

217.1

[M+Na-2H]-

357.15845

190.2

[M]+

336.18323

177.5

[M]-

336.18433

177.5

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

Hapalonamide h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe