CID 24797000

(6s)-2,4,4-trimethyl-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-[(4s)-2,6,6-trimethyl-3-oxo-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one

Structural Information

Molecular Formula
C52H72O14
SMILES
CC1=C(C(C[C@@H](C1=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)[C@H](CC3(C)C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)C)\C)\C)/C)/C
InChI
InChI=1S/C52H72O14/c1-29(17-13-19-31(3)21-23-35-33(5)41(55)37(25-51(35,7)8)63-49-47(61)45(59)43(57)39(27-53)65-49)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)42(56)38(26-52(36,9)10)64-50-48(62)46(60)44(58)40(28-54)66-50/h11-24,37-40,43-50,53-54,57-62H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-,39+,40+,43+,44+,45-,46-,47+,48+,49+,50+/m0/s1
InChIKey
OGSBMKNVQQESGO-NYBDDSGTSA-N
Compound name
(6S)-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.4922 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.49948 277.6
[M+Na]+ 943.48142 280.4
[M-H]- 919.48492 277.8
[M+NH4]+ 938.52602 279.1
[M+K]+ 959.45536 267.7
[M+H-H2O]+ 903.48946 265.8
[M+HCOO]- 965.49040 280.2
[M+CH3COO]- 979.50605 320.9
[M+Na-2H]- 941.46687 308.6
[M]+ 920.49165 289.5
[M]- 920.49275 289.5
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.