CID 481814

[r-(r*,s*)]-n,n''-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]]-bis[n'-(1,1-dimethylethyl)urea]

Structural Information

Molecular Formula
C30H47N5O4
SMILES
CC(C)(C)NC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)NC(C)(C)C)O)O
InChI
InChI=1S/C30H47N5O4/c1-29(2,3)34-27(38)32-23(17-21-13-9-7-10-14-21)25(36)19-31-20-26(37)24(18-22-15-11-8-12-16-22)33-28(39)35-30(4,5)6/h7-16,23-26,31,36-37H,17-20H2,1-6H3,(H2,32,34,38)(H2,33,35,39)/t23-,24-,25+,26+/m0/s1
InChIKey
ZLUJQMPAZIHXKA-QEGGNFSNSA-N
Compound name
1-tert-butyl-3-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.3628 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.37008 231.8
[M+Na]+ 564.35202 225.5
[M-H]- 540.35552 233.1
[M+NH4]+ 559.39662 233.0
[M+K]+ 580.32596 225.1
[M+H-H2O]+ 524.36006 222.1
[M+HCOO]- 586.36100 245.1
[M+CH3COO]- 600.37665 259.7
[M+Na-2H]- 562.33747 229.7
[M]+ 541.36225 228.3
[M]- 541.36335 228.3
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.