PubChemLite - Nakijiquinone b (C26H37NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H37NO5/c1-14(2)21(24(31)32)27-18-12-19(28)23(30)17(22(18)29)13-26(6)16(4)10-11-25(5)15(3)8-7-9-20(25)26/h8,12,14,16,20-21,27,29H,7,9-11,13H2,1-6H3,(H,31,32)/t16-,20+,21-,25+,26+/m0/s1

InChIKey

COYRMRLFNZOKND-ACASOIJHSA-N

Compound name

(2S)-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]-3-methylbutanoic 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]+	444.27446	204.7
[M+Na]+	466.25640	208.4
[M-H]-	442.25990	208.1
[M+NH4]+	461.30100	217.4
[M+K]+	482.23034	205.4
[M+H-H2O]+	426.26444	198.9
[M+HCOO]-	488.26538	213.5
[M+CH3COO]-	502.28103	237.0
[M+Na-2H]-	464.24185	199.9
[M]+	443.26663	202.3
[M]-	443.26773	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.27446

204.7

[M+Na]+

466.25640

208.4

[M-H]-

442.25990

208.1

[M+NH4]+

461.30100

217.4

[M+K]+

482.23034

205.4

[M+H-H2O]+

426.26444

198.9

[M+HCOO]-

488.26538

213.5

[M+CH3COO]-

502.28103

237.0

[M+Na-2H]-

464.24185

199.9

[M]+

443.26663

202.3

[M]-

443.26773

202.3

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

Nakijiquinone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe