CID 132563612

(2s,3s,6r)-6-hydroxy-3-[(1e,3z,5e,7e,9e,11e,13e,15z,17e)-18-[(1s,4r,6s)-4-hydroxy-2,2,6-trimethyl-5-oxocyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexan-1-one

Structural Information

Molecular Formula
C40H56O4
SMILES
C[C@@H]1C(=O)[C@@H](CC([C@H]1/C=C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C=C/[C@@H]2C(C[C@H](C(=O)[C@H]2C)O)(C)C)\C)/C)\C)/C)(C)C)O
InChI
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,31-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19-,30-20-/t31-,32-,33-,34-,35+,36+/m0/s1
InChIKey
KDAAEIFGIUMDOQ-RXFTVVPOSA-N
Compound name
(2S,3S,6R)-6-hydroxy-3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E)-18-[(1S,4R,6S)-4-hydroxy-2,2,6-trimethyl-5-oxocyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 238.6
[M+Na]+ 623.40707 239.1
[M-H]- 599.41057 238.8
[M+NH4]+ 618.45167 248.4
[M+K]+ 639.38101 229.2
[M+H-H2O]+ 583.41511 234.6
[M+HCOO]- 645.41605 257.7
[M+CH3COO]- 659.43170 263.7
[M+Na-2H]- 621.39252 222.7
[M]+ 600.41730 234.0
[M]- 600.41840 234.0
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.