CID 463276

162540-97-8

Structural Information

Molecular Formula
C30H45N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2O)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-22(16-20-12-8-7-9-13-20)25(35)18-31-19-26(36)23(33-28(38)40-30(4,5)6)17-21-14-10-11-15-24(21)34/h7-15,22-23,25-26,31,34-36H,16-19H2,1-6H3,(H,32,37)(H,33,38)/t22-,23-,25+,26+/m0/s1
InChIKey
WAQDMMDIFOJGCP-IHBRBHLJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-(2-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

559.32574 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.33302 234.4
[M+Na]+ 582.31496 229.4
[M-H]- 558.31846 234.7
[M+NH4]+ 577.35956 234.7
[M+K]+ 598.28890 230.2
[M+H-H2O]+ 542.32300 225.3
[M+HCOO]- 604.32394 244.6
[M+CH3COO]- 618.33959 254.8
[M+Na-2H]- 580.30041 230.8
[M]+ 559.32519 235.0
[M]- 559.32629 235.0
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.