CID 162910692

(2r,3s,4s,5s,6s)-6-[(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-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Structural Information

Molecular Formula
C47H68O8
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)O)O)OC)/C)/C
InChI
InChI=1S/C47H68O8/c1-32(17-12-13-18-33(2)20-15-23-35(4)25-27-39-37(6)29-38(49)30-46(39,7)8)19-14-21-34(3)22-16-24-36(5)26-28-41(47(9,10)52)55-45-44(53-11)43(51)42(50)40(31-48)54-45/h12-28,38,40-45,48-52H,29-31H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38-,40-,41+,42-,43+,44+,45+/m1/s1
InChIKey
OPGAPMWARLQMJO-NVGJCBQPSA-N
Compound name
(2R,3S,4S,5S,6S)-6-[(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-2-(hydroxymethyl)-5-methoxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.4914 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.49868 254.6
[M+Na]+ 783.48062 262.7
[M-H]- 759.48412 258.8
[M+NH4]+ 778.52522 262.0
[M+K]+ 799.45456 264.9
[M+H-H2O]+ 743.48866 254.1
[M+HCOO]- 805.48960 263.3
[M+CH3COO]- 819.50525 286.8
[M+Na-2H]- 781.46607 240.8
[M]+ 760.49085 251.3
[M]- 760.49195 251.3
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.