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
2
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]+ 617.420076 241.4
[M+Na]+ 639.402018 241.0
[M-H]- 615.405524 239.0
[M+NH4]+ 634.446623 244.0
[M+K]+ 655.375958 232.0
[M+H-H2O]+ 599.410060 241.9
[M+HCOO]- 661.411001 241.9
[M+CH3COO]- 675.426651 256.5
[M+Na-2H]- 637.387466 227.3
[M]+ 616.41225142 235.6
[M]- 616.41334858 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

literature stripe

Patent stripe

No patent data available for this compound.