PubChemLite - Rhodoquinone-9 (C53H81NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C(=C(C1=O)N)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+

InChIKey

GCQAFBRARRTBAO-NSCWJZNLSA-N

Compound name

2-amino-3-methoxy-6-methyl-5-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]cyclohexa-2,5-diene-1,4-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]+	780.62892	275.3
[M+Na]+	802.61086	289.8
[M-H]-	778.61436	275.9
[M+NH4]+	797.65546	289.8
[M+K]+	818.58480	294.9
[M+H-H2O]+	762.61890	278.1
[M+HCOO]-	824.61984	269.9
[M+CH3COO]-	838.63549	307.9
[M+Na-2H]-	800.59631	263.8
[M]+	779.62109	272.1
[M]-	779.62219	272.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

780.62892

275.3

[M+Na]+

802.61086

289.8

[M-H]-

778.61436

275.9

[M+NH4]+

797.65546

289.8

[M+K]+

818.58480

294.9

[M+H-H2O]+

762.61890

278.1

[M+HCOO]-

824.61984

269.9

[M+CH3COO]-

838.63549

307.9

[M+Na-2H]-

800.59631

263.8

[M]+

779.62109

272.1

[M]-

779.62219

272.1

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

Rhodoquinone-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe