CID 71590687

[benzyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl acetate

Structural Information

Molecular Formula
C38H54O11
SMILES
C[C@@H]1CCCCCC[C@H](O[C@@H]2[C@@H]3[C@H]4[C@](O4)([C@H]([C@]5([C@@H]([C@@H]1[C@@H]([C@@H]5OCC6=CC=CC=C6)C)[C@@]37[C@@H](CC2(OO7)C(=C)C)COC(=O)C)O)O)CO)O
InChI
InChI=1S/C38H54O11/c1-21(2)35-17-26(19-44-24(5)40)38(49-48-35)29-32(35)46-27(41)16-12-7-6-9-13-22(3)28-23(4)31(45-18-25-14-10-8-11-15-25)37(43,30(28)38)34(42)36(20-39)33(29)47-36/h8,10-11,14-15,22-23,26-34,39,41-43H,1,6-7,9,12-13,16-20H2,2-5H3/t22-,23+,26+,27+,28+,29-,30-,31+,32-,33+,34-,35?,36+,37-,38-/m1/s1
InChIKey
FFFZZOPHPJTBCV-CBVVWFJVSA-N
Compound name
[(1R,2S,3S,5R,6S,7S,8S,9S,10S,11R,18S,20R,24S,26R)-6,7,18-trihydroxy-5-(hydroxymethyl)-9,11-dimethyl-8-phenylmethoxy-21-prop-1-en-2-yl-4,19,22,23-tetraoxahexacyclo[19.2.2.11,7.02,20.03,5.010,26]hexacosan-24-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.36664 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.37392 240.8
[M+Na]+ 709.35586 238.7
[M-H]- 685.35936 234.3
[M+NH4]+ 704.40046 238.3
[M+K]+ 725.32980 224.1
[M+H-H2O]+ 669.36390 225.3
[M+HCOO]- 731.36484 240.3
[M+CH3COO]- 745.38049 243.9
[M+Na-2H]- 707.34131 253.7
[M]+ 686.36609 244.1
[M]- 686.36719 244.1
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.