CID 162876935

(2z,4e,6e,8e,10e,12e,14e,16z)-19-[(4s)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1r,4s)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one

Structural Information

Molecular Formula
C39H52O6
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/CO)\C#CC1=C(C[C@H](CC1(C)C)O)O)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O
InChI
InChI=1S/C39H52O6/c1-27(15-11-17-29(3)34(43)22-36(45)39(8)25-32(42)24-38(39,6)7)13-9-10-14-28(2)16-12-18-30(26-40)19-20-33-35(44)21-31(41)23-37(33,4)5/h9-18,22,31-32,40-44H,21,23-26H2,1-8H3/b10-9+,15-11+,16-12+,27-13+,28-14+,29-17+,30-18-,34-22-/t31-,32+,39+/m1/s1
InChIKey
MJLHXTYBNWPGHJ-OYTQUDIVSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16Z)-19-[(4S)-2,4-dihydroxy-6,6-dimethylcyclohexen-1-yl]-3-hydroxy-17-(hydroxymethyl)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-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

616.3764 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38368 255.9
[M+Na]+ 639.36562 258.9
[M-H]- 615.36912 252.4
[M+NH4]+ 634.41022 261.9
[M+K]+ 655.33956 246.7
[M+H-H2O]+ 599.37366 248.8
[M+HCOO]- 661.37460 253.3
[M+CH3COO]- 675.39025 254.2
[M+Na-2H]- 637.35107 240.1
[M]+ 616.37585 246.0
[M]- 616.37695 246.0
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.