CID 6441300

Rhodoquinone

Structural Information

Molecular Formula
C58H89NO3
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)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+
InChIKey
WDVDSFZLRFLVJT-AVRCVIBKSA-N
Compound name
2-amino-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-3-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

47
References

83
Patents

847.68427 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.69155 285.9
[M+Na]+ 870.67349 300.7
[M-H]- 846.67699 287.0
[M+NH4]+ 865.71809 302.3
[M+K]+ 886.64743 307.9
[M+H-H2O]+ 830.68153 289.0
[M+HCOO]- 892.68247 277.2
[M+CH3COO]- 906.69812 320.1
[M+Na-2H]- 868.65894 274.1
[M]+ 847.68372 283.3
[M]- 847.68482 283.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe