CID 101196445

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(1r)-3,5,5-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate

Structural Information

Molecular Formula
C61H94O7
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)C)/C)/C
InChI
InChI=1S/C61H94O7/c1-44(2)27-20-18-16-14-13-15-17-19-21-35-55(62)66-43-54-56(63)57(64)58(65)59(68-54)67-51-41-50(8)53(61(11,12)42-51)39-37-48(6)33-25-31-46(4)29-23-22-28-45(3)30-24-32-47(5)36-38-52-49(7)34-26-40-60(52,9)10/h22-25,28-33,36-39,44,51,54,56-59,63-65H,13-21,26-27,34-35,40-43H2,1-12H3/b23-22+,30-24+,31-25+,38-36+,39-37+,45-28+,46-29+,47-32+,48-33+/t51-,54-,56-,57+,58-,59-/m1/s1
InChIKey
RDUYXVUZPBWYNT-RXOYWAAPSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

938.69995 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.70723 297.3
[M+Na]+ 961.68917 307.1
[M-H]- 937.69267 296.6
[M+NH4]+ 956.73377 307.7
[M+K]+ 977.66311 311.6
[M+H-H2O]+ 921.69721 300.7
[M+HCOO]- 983.69815 307.8
[M+CH3COO]- 997.71380 325.3
[M+Na-2H]- 959.67462 280.7
[M]+ 938.69940 295.5
[M]- 938.70050 295.5
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.