CID 131752237

(2z,4e,6e,8e,10e,12e,14e,16e)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Structural Information

Molecular Formula
C40H56O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)C1(CC(CC1(C)C)O)C)\O)/C=C/C=C(\C)/C=C=C2C(CC(CC2(C)O)O)(C)C
InChI
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-
InChIKey
WFHXPAQOVQBWGU-UVMKZGRBSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.4128 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 241.4
[M+Na]+ 639.40202 241.0
[M-H]- 615.40552 239.0
[M+NH4]+ 634.44662 244.0
[M+K]+ 655.37596 232.0
[M+H-H2O]+ 599.41006 241.9
[M+HCOO]- 661.41100 241.9
[M+CH3COO]- 675.42665 256.5
[M+Na-2H]- 637.38747 227.3
[M]+ 616.41225 235.6
[M]- 616.41335 235.6
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.