CID 135398691
3-demethylubiquinone-9
Structural Information
- Molecular Formula
- C53H80O4
- SMILES
- CC1=C(C(=O)C(=C(C1=O)O)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/C53H80O4/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)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+
- InChIKey
- YFPCPZJYSKOLNK-NSCWJZNLSA-N
- Compound name
- 2-hydroxy-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
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 781.61293 | 275.9 |
[M+Na]+ | 803.59487 | 288.1 |
[M-H]- | 779.59837 | 275.0 |
[M+NH4]+ | 798.63947 | 290.9 |
[M+K]+ | 819.56881 | 294.4 |
[M+H-H2O]+ | 763.60291 | 279.2 |
[M+HCOO]- | 825.60385 | 271.5 |
[M+CH3COO]- | 839.61950 | 302.8 |
[M+Na-2H]- | 801.58032 | 263.8 |
[M]+ | 780.60510 | 275.1 |
[M]- | 780.60620 | 275.1 |