CID 163057486

(2r,3r,4s,5s,6r)-2-[(e)-4-[(1r,5r)-5-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(1r,5r)-5-[(e)-4-hydroxy-2,3-dimethylbut-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-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C57H84O7
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C57H84O7/c1-38(18-14-15-19-39(2)21-17-23-41(4)26-33-50-44(7)28-31-48(57(50,12)13)34-45(8)46(9)35-58)20-16-22-40(3)25-32-49-43(6)27-30-47(56(49,10)11)29-24-42(5)37-63-55-54(62)53(61)52(60)51(36-59)64-55/h14-28,32-33,47-55,58-62H,29-31,34-37H2,1-13H3/b15-14+,20-16+,21-17+,32-25+,33-26+,38-18+,39-19+,40-22+,41-23+,42-24+,46-45+/t47-,48+,49+,50+,51+,52+,53-,54+,55+/m0/s1
InChIKey
XTGXOIOSCAYUME-PIJQLACMSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(E)-4-hydroxy-2,3-dimethylbut-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-methylbut-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.6217 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.62898 278.6
[M+Na]+ 903.61092 287.9
[M-H]- 879.61442 281.0
[M+NH4]+ 898.65552 286.5
[M+K]+ 919.58486 291.6
[M+H-H2O]+ 863.61896 280.5
[M+HCOO]- 925.61990 286.0
[M+CH3COO]- 939.63555 313.4
[M+Na-2H]- 901.59637 263.4
[M]+ 880.62115 273.9
[M]- 880.62225 273.9
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.