CID 23628792

Plastochromenol-8

Structural Information

Molecular Formula
C53H80O2
SMILES
CC1=C(C=C2C=C[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/C53H80O2/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/h21,23,25,27,29,31,33,35-36,38-39,54H,13-20,22,24,26,28,30,32,34,37H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1
InChIKey
VLEOOTHUCLNEHY-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]chromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.61584 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.62312 265.4
[M+Na]+ 771.60506 280.3
[M-H]- 747.60856 262.1
[M+NH4]+ 766.64966 277.7
[M+K]+ 787.57900 284.0
[M+H-H2O]+ 731.61310 271.4
[M+HCOO]- 793.61404 269.1
[M+CH3COO]- 807.62969 297.9
[M+Na-2H]- 769.59051 254.6
[M]+ 748.61529 265.5
[M]- 748.61639 265.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.