CID 163057495

(e)-4-[(1r,5r)-5-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,5r)-5-[(e)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2,3-dimethylbut-2-en-1-ol

Structural Information

Molecular Formula
C51H74O2
SMILES
CC1=CC[C@@H](C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(=CC[C@@H](C2(C)C)C/C(=C(\C)/CO)/C)C)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C51H74O2/c1-37(20-16-22-39(3)25-32-48-42(6)27-30-46(50(48,10)11)29-24-41(5)35-52)18-14-15-19-38(2)21-17-23-40(4)26-33-49-43(7)28-31-47(51(49,12)13)34-44(8)45(9)36-53/h14-28,32-33,46-49,52-53H,29-31,34-36H2,1-13H3/b15-14+,20-16+,21-17+,32-25+,33-26+,37-18+,38-19+,39-22+,40-23+,41-24+,45-44+/t46-,47+,48+,49+/m0/s1
InChIKey
ICNCFBDQLLMGFK-BHNQPKFPSA-N
Compound name
(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2,3-dimethylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.5689 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.57618 260.0
[M+Na]+ 741.55812 273.3
[M-H]- 717.56162 258.5
[M+NH4]+ 736.60272 269.5
[M+K]+ 757.53206 275.9
[M+H-H2O]+ 701.56616 268.5
[M+HCOO]- 763.56710 264.6
[M+CH3COO]- 777.58275 287.5
[M+Na-2H]- 739.54357 251.9
[M]+ 718.56835 256.4
[M]- 718.56945 256.4
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.