CID 510190

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

Structural Information

Molecular Formula
C31H35NO7
SMILES
C[C@@]1(CC2=C(COC2=O)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)O
InChI
InChI=1S/C31H35NO7/c1-30(2)14-21-23(16-30)31(3,37)15-20-22(17-38-28(20)35)26(21)39-29(36)25(33)24(18-10-6-4-7-11-18)32-27(34)19-12-8-5-9-13-19/h4-13,21,23-26,33,37H,14-17H2,1-3H3,(H,32,34)/t21-,23+,24+,25-,26+,31+/m1/s1
InChIKey
XGZJCRGPUNPQOX-GCPPWLOESA-N
Compound name
[(5S,5aS,8aR,9S)-5-hydroxy-5,7,7-trimethyl-3-oxo-4,5a,6,8,8a,9-hexahydro-1H-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

533.24133 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.24861 229.0
[M+Na]+ 556.23055 230.4
[M-H]- 532.23405 238.9
[M+NH4]+ 551.27515 239.3
[M+K]+ 572.20449 231.6
[M+H-H2O]+ 516.23859 224.0
[M+HCOO]- 578.23953 238.6
[M+CH3COO]- 592.25518 244.3
[M+Na-2H]- 554.21600 223.6
[M]+ 533.24078 226.4
[M]- 533.24188 226.4
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.