CID 6481898

Schembl7300611

Structural Information

Molecular Formula
C37H42N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI
InChI=1S/C37H42N2O5/c1-37(2,3)44-36(43)38-31(21-25-17-18-26-13-7-8-14-27(26)20-25)32(40)23-29(19-24-11-5-4-6-12-24)35(42)39-34-30-16-10-9-15-28(30)22-33(34)41/h4-18,20,29,31-34,40-41H,19,21-23H2,1-3H3,(H,38,43)(H,39,42)/t29-,31+,32+,33-,34+/m1/s1
InChIKey
VXEIMQUVXIMXRB-APOSXEMKSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-naphthalen-2-yl-6-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

594.3094 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.31668 243.0
[M+Na]+ 617.29862 239.7
[M-H]- 593.30212 249.2
[M+NH4]+ 612.34322 245.8
[M+K]+ 633.27256 236.3
[M+H-H2O]+ 577.30666 233.3
[M+HCOO]- 639.30760 252.6
[M+CH3COO]- 653.32325 261.6
[M+Na-2H]- 615.28407 239.3
[M]+ 594.30885 241.8
[M]- 594.30995 241.8
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

patents stripe