CID 6438333

Plastochromanol 8

Structural Information

Molecular Formula
C53H82O2
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(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)O
InChI
InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35,39,54H,13-20,22,24,26,28,30,32,34,36-38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1
InChIKey
PTMZTTPJFDLIOR-HCCCIJMNSA-N
Compound name
(2R)-2,7,8-trimethyl-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

298
References

39
Patents

750.6315 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.63878 268.7
[M+Na]+ 773.62072 283.2
[M-H]- 749.62422 265.3
[M+NH4]+ 768.66532 280.8
[M+K]+ 789.59466 287.4
[M+H-H2O]+ 733.62876 274.6
[M+HCOO]- 795.62970 272.5
[M+CH3COO]- 809.64535 298.4
[M+Na-2H]- 771.60617 257.5
[M]+ 750.63095 268.6
[M]- 750.63205 268.6
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