CID 162961374

(2s,3r,4r,5r,6s)-2-[(1r)-4-[(1e,3e,5e,7z,9e,11e,13e,15e,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C46H66O6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2CC(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C[C@H](CC3(C)C)O)C)/C)/C)C)O)O)O
InChI
InChI=1S/C46H66O6/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(47)28-45(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(29-46(40,10)11)52-44-43(50)42(49)41(48)36(7)51-44/h12-25,36-38,41-44,47-50H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17-,32-20+,33-21+/t36-,37+,38+,41-,42+,43+,44+/m0/s1
InChIKey
PNUMJYSPLIEPOC-IQSOXKHZSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.48596 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.49324 272.7
[M+Na]+ 737.47518 270.5
[M-H]- 713.47868 273.4
[M+NH4]+ 732.51978 271.4
[M+K]+ 753.44912 262.9
[M+H-H2O]+ 697.48322 266.8
[M+HCOO]- 759.48416 269.4
[M+CH3COO]- 773.49981 283.2
[M+Na-2H]- 735.46063 254.3
[M]+ 714.48541 268.3
[M]- 714.48651 268.3
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.