CID 86576333

(acetoxy-benzyloxy-hydroxy-isopropenyl-trimethyl-phenyl-[?]yl) acetate

Structural Information

Molecular Formula
C38H44O10
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@H]4[C@]5([C@@H]([C@@H]3[C@@H]([C@@]6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OCC7=CC=CC=C7)C)OC(=O)C)OC(O4)(O5)C8=CC=CC=C8)C(=C)C)C)O
InChI
InChI=1S/C38H44O10/c1-20(2)36-30-22(4)35(41)27-18-21(3)29(43-23(5)39)37(27)33(42-19-25-14-10-8-11-15-25)34(7,47-37)31(44-24(6)40)28(35)32(36)46-38(45-30,48-36)26-16-12-9-13-17-26/h8-17,21-22,27-33,41H,1,18-19H2,2-7H3/t21-,22+,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37+,38?/m0/s1
InChIKey
CHOMLNDEBMBYSM-JDSHCZPNSA-N
Compound name
[(1R,2S,3S,4R,6R,7S,8S,10S,11R,12R,13S,17S,19R)-3-acetyloxy-11-hydroxy-4,8,12-trimethyl-15-phenyl-19-phenylmethoxy-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.29346 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.30074 248.3
[M+Na]+ 683.28268 251.1
[M-H]- 659.28618 259.5
[M+NH4]+ 678.32728 255.5
[M+K]+ 699.25662 252.4
[M+H-H2O]+ 643.29072 243.3
[M+HCOO]- 705.29166 246.3
[M+CH3COO]- 719.30731 252.0
[M+Na-2H]- 681.26813 244.2
[M]+ 660.29291 262.6
[M]- 660.29401 262.6
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.