CID 497910

[acetoxymethyl-dimethyl-methylene-(4-nitrobenzoyl)oxy-[?]yl] 4-nitrobenzoate

Structural Information

Molecular Formula
C36H40N2O10
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-])C)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])C
InChI
InChI=1S/C36H40N2O10/c1-21-18-36-19-25(21)9-14-28(36)34(3)16-15-30(47-32(40)23-5-10-26(11-6-23)37(42)43)35(4,20-46-22(2)39)29(34)17-31(36)48-33(41)24-7-12-27(13-8-24)38(44)45/h5-8,10-13,25,28-31H,1,9,14-20H2,2-4H3/t25-,28-,29?,30+,31-,34-,35+,36-/m0/s1
InChIKey
ZTHGQCUCHGNHLF-NWJSURDKSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-14-methylidene-2-(4-nitrobenzoyl)oxy-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.2683 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.27558 252.7
[M+Na]+ 683.25752 247.4
[M-H]- 659.26102 258.5
[M+NH4]+ 678.30212 258.0
[M+K]+ 699.23146 238.5
[M+H-H2O]+ 643.26556 250.5
[M+HCOO]- 705.26650 256.6
[M+CH3COO]- 719.28215 257.8
[M+Na-2H]- 681.24297 253.9
[M]+ 660.26775 247.5
[M]- 660.26885 247.5
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.