CID 510189

[(8ar,9s)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4h-azuleno[5,6-c]furan-9-yl] (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C31H33NO5
SMILES
CC1=C2CC(C[C@H]2[C@@H](C3=COC=C3C1)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)(C)C
InChI
InChI=1S/C31H33NO5/c1-19-14-22-17-36-18-25(22)28(24-16-31(2,3)15-23(19)24)37-30(35)27(33)26(20-10-6-4-7-11-20)32-29(34)21-12-8-5-9-13-21/h4-13,17-18,24,26-28,33H,14-16H2,1-3H3,(H,32,34)/t24-,26+,27-,28+/m1/s1
InChIKey
BGNSYAHVWAKBRJ-NXBJLNSTSA-N
Compound name
[(8aR,9S)-5,7,7-trimethyl-6,8,8a,9-tetrahydro-4H-azuleno[5,6-c]furan-9-yl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.23587 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24315 225.0
[M+Na]+ 522.22509 227.1
[M-H]- 498.22859 236.6
[M+NH4]+ 517.26969 235.6
[M+K]+ 538.19903 227.5
[M+H-H2O]+ 482.23313 219.3
[M+HCOO]- 544.23407 238.5
[M+CH3COO]- 558.24972 231.6
[M+Na-2H]- 520.21054 219.9
[M]+ 499.23532 223.7
[M]- 499.23642 223.7
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.