CID 86576332

(dibenzyloxy-hydroxy-isopropenyl-tetramethyl-[?]yl) acetate

Structural Information

Molecular Formula
C38H46O9
SMILES
C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@]([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OCC7=CC=CC=C7)C)OCC8=CC=CC=C8)OC(O5)(O4)C)(C(=C)C)O)C
InChI
InChI=1S/C38H46O9/c1-21(2)36(40)30-23(4)37-27-18-22(3)29(43-24(5)39)38(27)33(42-20-26-16-12-9-13-17-26)34(6,46-38)31(41-19-25-14-10-8-11-15-25)28(37)32(36)45-35(7,44-30)47-37/h8-17,22-23,27-33,40H,1,18-20H2,2-7H3/t22-,23+,27-,28-,29-,30-,31-,32+,33+,34+,35?,36-,37-,38+/m0/s1
InChIKey
VWBBCCBLYBUKNZ-LJSDFLIASA-N
Compound name
[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3142 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.32148 251.7
[M+Na]+ 669.30342 253.0
[M-H]- 645.30692 257.3
[M+NH4]+ 664.34802 257.8
[M+K]+ 685.27736 254.6
[M+H-H2O]+ 629.31146 237.7
[M+HCOO]- 691.31240 242.6
[M+CH3COO]- 705.32805 252.7
[M+Na-2H]- 667.28887 251.7
[M]+ 646.31365 265.5
[M]- 646.31475 265.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.