CID 460477

Chembl143415

Structural Information

Molecular Formula
C28H41N3O7
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)OCCO)O)O
InChI
InChI=1S/C28H41N3O7/c1-28(2,3)38-27(36)31-23(17-21-12-8-5-9-13-21)25(34)19-29-18-24(33)22(30-26(35)37-15-14-32)16-20-10-6-4-7-11-20/h4-13,22-25,29,32-34H,14-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23-,24+,25+/m0/s1
InChIKey
OEGSMOGDLUHIFP-CXSMSNRLSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-(2-hydroxyethoxycarbonylamino)-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.29443 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.30171 227.5
[M+Na]+ 554.28365 222.2
[M-H]- 530.28715 227.5
[M+NH4]+ 549.32825 228.5
[M+K]+ 570.25759 222.1
[M+H-H2O]+ 514.29169 217.5
[M+HCOO]- 576.29263 240.0
[M+CH3COO]- 590.30828 247.9
[M+Na-2H]- 552.26910 223.9
[M]+ 531.29388 227.6
[M]- 531.29498 227.6
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.