PubChemLite - Nakijiquinone a (C23H31NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=O)C3=O)NCC(=O)O)O)CCC=C2C)C

InChI

InChI=1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)/t14-,18+,22+,23+/m0/s1

InChIKey

WDMPTRNBGBEFTI-LAHPKLRZSA-N

Compound name

2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]acetic acid

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]+	402.22748	193.5
[M+Na]+	424.20942	199.2
[M-H]-	400.21292	197.6
[M+NH4]+	419.25402	208.2
[M+K]+	440.18336	195.2
[M+H-H2O]+	384.21746	187.4
[M+HCOO]-	446.21840	205.4
[M+CH3COO]-	460.23405	226.3
[M+Na-2H]-	422.19487	192.3
[M]+	401.21965	191.3
[M]-	401.22075	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.22748

193.5

[M+Na]+

424.20942

199.2

[M-H]-

400.21292

197.6

[M+NH4]+

419.25402

208.2

[M+K]+

440.18336

195.2

[M+H-H2O]+

384.21746

187.4

[M+HCOO]-

446.21840

205.4

[M+CH3COO]-

460.23405

226.3

[M+Na-2H]-

422.19487

192.3

[M]+

401.21965

191.3

[M]-

401.22075

191.3

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

Nakijiquinone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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