CID 510195

[(1ar,3as,6as,6br)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1h-cyclopropa[e]inden-2-yl]methyl (2r,3s)-3-benzamido-2-hydroxy-3-phenyl-propanoate

Structural Information

Molecular Formula
C31H35NO5
SMILES
C[C@]12C[C@@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)COC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)C=O
InChI
InChI=1S/C31H35NO5/c1-29(2)15-22-14-23(31(19-33)18-30(31,3)24(22)16-29)17-37-28(36)26(34)25(20-10-6-4-7-11-20)32-27(35)21-12-8-5-9-13-21/h4-14,19,22,24-26,34H,15-18H2,1-3H3,(H,32,35)/t22-,24+,25+,26-,30-,31+/m1/s1
InChIKey
DAJWGQKFYBVZCB-FSESHLKMSA-N
Compound name
[(1aR,3aS,6aS,6bR)-1a-formyl-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]inden-2-yl]methyl (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.25153 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.25881 216.7
[M+Na]+ 524.24075 221.1
[M-H]- 500.24425 225.2
[M+NH4]+ 519.28535 226.3
[M+K]+ 540.21469 218.1
[M+H-H2O]+ 484.24879 211.0
[M+HCOO]- 546.24973 228.4
[M+CH3COO]- 560.26538 242.6
[M+Na-2H]- 522.22620 215.7
[M]+ 501.25098 220.8
[M]- 501.25208 220.8
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.