CID 481874

[1s-(1r*,2s)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)]-bis[carbamic acid], 1,1-dimethylethyl-2,3-dihydro-1h-inden-1-yl ester

Structural Information

Molecular Formula
C35H45N3O6
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)OC3CCC4=CC=CC=C34)O)O
InChI
InChI=1S/C35H45N3O6/c1-35(2,3)44-34(42)38-29(21-25-14-8-5-9-15-25)31(40)23-36-22-30(39)28(20-24-12-6-4-7-13-24)37-33(41)43-32-19-18-26-16-10-11-17-27(26)32/h4-17,28-32,36,39-40H,18-23H2,1-3H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+,32?/m0/s1
InChIKey
QOEWQOSBIOSHJF-MRMSNVIASA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(2,3-dihydro-1H-inden-1-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.3308 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33808 242.2
[M+Na]+ 626.32002 235.7
[M-H]- 602.32352 247.1
[M+NH4]+ 621.36462 243.0
[M+K]+ 642.29396 234.7
[M+H-H2O]+ 586.32806 232.3
[M+HCOO]- 648.32900 253.5
[M+CH3COO]- 662.34465 263.0
[M+Na-2H]- 624.30547 238.3
[M]+ 603.33025 241.1
[M]- 603.33135 241.1
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.