CID 395292

Nsc699773

Structural Information

Molecular Formula
C39H47NO9
SMILES
CC[C@@]1([C@@H]2C[C@H](ON2O[C@@H]([C@@H]1OC(=O)C)OC3CCCC3(C4=CC=CC=C4)C5=CC=CC=C5)C6OCCO6)CC7=CC(=C(C=C7)OC)OC
InChI
InChI=1S/C39H47NO9/c1-5-38(25-27-18-19-30(42-3)31(23-27)43-4)33-24-32(36-44-21-22-45-36)48-40(33)49-37(35(38)46-26(2)41)47-34-17-12-20-39(34,28-13-8-6-9-14-28)29-15-10-7-11-16-29/h6-11,13-16,18-19,23,32-37H,5,12,17,20-22,24-25H2,1-4H3/t32-,33-,34?,35-,37-,38-/m0/s1
InChIKey
ZIQQUOOWXXJFHZ-XSWBJFJKSA-N
Compound name
[(2S,3aS,4S,5R,6S)-4-[(3,4-dimethoxyphenyl)methyl]-2-(1,3-dioxolan-2-yl)-6-(2,2-diphenylcyclopentyl)oxy-4-ethyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[2,3-b]oxazin-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

673.3251 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.33238 250.3
[M+Na]+ 696.31432 250.7
[M-H]- 672.31782 269.1
[M+NH4]+ 691.35892 251.5
[M+K]+ 712.28826 253.8
[M+H-H2O]+ 656.32236 242.6
[M+HCOO]- 718.32330 257.0
[M+CH3COO]- 732.33895 255.0
[M+Na-2H]- 694.29977 240.3
[M]+ 673.32455 254.5
[M]- 673.32565 254.5
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

patents stripe