CID 23425011

(2z,4e,6e,8e,10e,12e,14e,16z)-3-hydroxy-17-(hydroxymethyl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

Structural Information

Molecular Formula
C41H56O5
SMILES
CC1=C(C(CC(C1)OC)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)C2(CC(CC2(C)C)O)C)/O)/C)/CO
InChI
InChI=1S/C41H56O5/c1-29(17-13-19-31(3)37(44)24-38(45)41(9)26-34(43)25-40(41,7)8)15-11-12-16-30(2)18-14-20-33(28-42)21-22-36-32(4)23-35(46-10)27-39(36,5)6/h11-20,24,34-35,42-44H,23,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,33-20-,37-24-
InChIKey
PUKIMUCQDWXVFJ-XUCUYSFRSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16Z)-3-hydroxy-17-(hydroxymethyl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.4128 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.42008 255.9
[M+Na]+ 651.40202 259.3
[M-H]- 627.40552 254.5
[M+NH4]+ 646.44662 262.8
[M+K]+ 667.37596 246.9
[M+H-H2O]+ 611.41006 248.1
[M+HCOO]- 673.41100 255.4
[M+CH3COO]- 687.42665 260.6
[M+Na-2H]- 649.38747 240.1
[M]+ 628.41225 248.5
[M]- 628.41335 248.5
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.