CID 87443475

Schembl2837696

Structural Information

Molecular Formula
C50H72O2
SMILES
CC1=C(C(C(CC1)C/C=C(/CO)\C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCC(C2(C)C)C/C=C(/CO)\C)C)\C)\C)/C)/C
InChI
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-46,51-52H,27-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+
InChIKey
SVZOVYPHOOQVFZ-DXAMSVBWSA-N
Compound name
(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

37
Patents

704.5532 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.56048 274.0
[M+Na]+ 727.54242 276.7
[M+NH4]+ 722.58702 271.1
[M+K]+ 743.51636 274.5
[M-H]- 703.54592 267.0
[M+Na-2H]- 725.52787 273.4
[M]+ 704.55265 272.0
[M]- 704.55375 272.0
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