CID 510192

[(8ar,9s)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[5,6-c]furan-9-yl] (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C31H33NO6
SMILES
CC1=C2CC(C[C@H]2[C@@H](C3=C(C1)C(=O)OC3)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)(C)C
InChI
InChI=1S/C31H33NO6/c1-18-14-21-24(17-37-29(21)35)27(23-16-31(2,3)15-22(18)23)38-30(36)26(33)25(19-10-6-4-7-11-19)32-28(34)20-12-8-5-9-13-20/h4-13,23,25-27,33H,14-17H2,1-3H3,(H,32,34)/t23-,25+,26-,27+/m1/s1
InChIKey
LQKSDYDZWPZXSP-ZJHRHMSFSA-N
Compound name
[(8aR,9S)-5,7,7-trimethyl-3-oxo-1,4,6,8,8a,9-hexahydroazuleno[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

515.2308 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.23808 226.8
[M+Na]+ 538.22002 228.7
[M-H]- 514.22352 238.3
[M+NH4]+ 533.26462 236.8
[M+K]+ 554.19396 229.7
[M+H-H2O]+ 498.22806 221.4
[M+HCOO]- 560.22900 239.1
[M+CH3COO]- 574.24465 244.0
[M+Na-2H]- 536.20547 220.7
[M]+ 515.23025 225.3
[M]- 515.23135 225.3
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.