CID 495543

14-benzoylperegrine

Structural Information

Molecular Formula
C33H47NO6
SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OCC7=CC=CC=C7)OC)OC)OC(=O)C)OC)C
InChI
InChI=1S/C33H47NO6/c1-7-34-18-31(3)14-13-24(37-5)33-22-15-21-23(36-4)16-32(38-6,26(30(33)34)28(29(31)33)40-19(2)35)25(22)27(21)39-17-20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3
InChIKey
MPZNHEHDGYFENJ-UHFFFAOYSA-N
Compound name
(11-ethyl-6,8,16-trimethoxy-13-methyl-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.34033 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.34761 231.8
[M+Na]+ 576.32955 233.4
[M-H]- 552.33305 234.7
[M+NH4]+ 571.37415 248.8
[M+K]+ 592.30349 228.5
[M+H-H2O]+ 536.33759 220.9
[M+HCOO]- 598.33853 231.7
[M+CH3COO]- 612.35418 235.4
[M+Na-2H]- 574.31500 226.6
[M]+ 553.33978 235.0
[M]- 553.34088 235.0
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.