CID 163057283

(2s,3s,4s,5s,6r)-2-[(3s,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-2-hydroxy-25-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol

Structural Information

Molecular Formula
C48H70O8
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)OC)O)OC)/C)/C
InChI
InChI=1S/C48H70O8/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(50)31-47(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-42(48(9,10)52)56-46-45(54-12)43(51)44(53-11)41(32-49)55-46/h13-29,39,41-46,49-52H,30-32H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,33-18+,34-19+,35-22+,36-24+,37-25+/t39-,41-,42+,43+,44-,45+,46+/m1/s1
InChIKey
NQTGMGXZDSLKBZ-XDTUAQDLSA-N
Compound name
(2S,3S,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.5071 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.51438 260.6
[M+Na]+ 797.49632 269.6
[M-H]- 773.49982 265.0
[M+NH4]+ 792.54092 270.3
[M+K]+ 813.47026 272.0
[M+H-H2O]+ 757.50436 261.2
[M+HCOO]- 819.50530 270.6
[M+CH3COO]- 833.52095 291.0
[M+Na-2H]- 795.48177 247.0
[M]+ 774.50655 258.7
[M]- 774.50765 258.7
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.