CID 481877

(2-hydroxyindan-1-yl) n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H45N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3C(CC4=CC=CC=C34)O)O)O
InChI
InChI=1S/C35H45N3O7/c1-35(2,3)45-34(43)38-28(19-24-14-8-5-9-15-24)31(41)22-36-21-30(40)27(18-23-12-6-4-7-13-23)37-33(42)44-32-26-17-11-10-16-25(26)20-29(32)39/h4-17,27-32,36,39-41H,18-22H2,1-3H3,(H,37,42)(H,38,43)/t27-,28-,29?,30+,31+,32?/m0/s1
InChIKey
SMPVGEKPQVBVJT-SGVMWSQWSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.32574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.33302 243.5
[M+Na]+ 642.31496 237.1
[M-H]- 618.31846 247.5
[M+NH4]+ 637.35956 243.2
[M+K]+ 658.28890 236.8
[M+H-H2O]+ 602.32300 234.1
[M+HCOO]- 664.32394 253.5
[M+CH3COO]- 678.33959 264.9
[M+Na-2H]- 640.30041 239.2
[M]+ 619.32519 242.5
[M]- 619.32629 242.5
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.