CID 163053801

5-[(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-(methoxymethyl)-2-methyloxolane-3,4-diol

Structural Information

Molecular Formula
C47H68O7
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)OC2C(C(C(O2)(C)COC)O)O)/C)/C
InChI
InChI=1S/C47H68O7/c1-33(18-13-14-19-34(2)21-16-24-36(4)26-28-40-38(6)30-39(48)31-45(40,7)8)20-15-22-35(3)23-17-25-37(5)27-29-41(46(9,10)51)53-44-42(49)43(50)47(11,54-44)32-52-12/h13-29,39,41-44,48-51H,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?,47?/m1/s1
InChIKey
KGVVZROPTQETMM-RTVHASRGSA-N
Compound name
5-[(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-(methoxymethyl)-2-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.4965 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.50378 255.3
[M+Na]+ 767.48572 266.8
[M-H]- 743.48922 259.5
[M+NH4]+ 762.53032 265.2
[M+K]+ 783.45966 268.1
[M+H-H2O]+ 727.49376 256.1
[M+HCOO]- 789.49470 263.4
[M+CH3COO]- 803.51035 282.7
[M+Na-2H]- 765.47117 242.3
[M]+ 744.49595 253.7
[M]- 744.49705 253.7
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.