CID 5479246

132619-55-7

Structural Information

Molecular Formula
C32H38N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3CC4=CC=CC=C34)O
InChI
InChI=1S/C32H38N2O4/c1-32(2,3)38-31(37)34-28(19-23-14-8-5-9-15-23)29(35)21-25(18-22-12-6-4-7-13-22)30(36)33-27-20-24-16-10-11-17-26(24)27/h4-17,25,27-29,35H,18-21H2,1-3H3,(H,33,36)(H,34,37)/t25-,27-,28+,29+/m1/s1
InChIKey
HPNWNQXCBHLAEF-RXIOLPMVSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.28314 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.29042 234.9
[M+Na]+ 537.27236 230.8
[M-H]- 513.27586 240.6
[M+NH4]+ 532.31696 232.5
[M+K]+ 553.24630 231.3
[M+H-H2O]+ 497.28040 217.5
[M+HCOO]- 559.28134 246.6
[M+CH3COO]- 573.29699 249.8
[M+Na-2H]- 535.25781 231.5
[M]+ 514.28259 242.4
[M]- 514.28369 242.4
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.