CID 455718

Aminodiol deriv. 15d

Structural Information

Molecular Formula
C30H46N4O5
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)OC(C)(C)C)O)O
InChI
InChI=1S/C30H46N4O5/c1-29(2,3)34-27(37)32-23(17-21-13-9-7-10-14-21)25(35)19-31-20-26(36)24(18-22-15-11-8-12-16-22)33-28(38)39-30(4,5)6/h7-16,23-26,31,35-36H,17-20H2,1-6H3,(H,33,38)(H2,32,34,37)/t23-,24-,25+,26+/m0/s1
InChIKey
QPXSFMLHUCDSGF-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

542.3468 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.35408 232.4
[M+Na]+ 565.33602 226.8
[M-H]- 541.33952 233.7
[M+NH4]+ 560.38062 233.8
[M+K]+ 581.30996 226.6
[M+H-H2O]+ 525.34406 222.9
[M+HCOO]- 587.34500 244.9
[M+CH3COO]- 601.36065 256.4
[M+Na-2H]- 563.32147 229.9
[M]+ 542.34625 231.0
[M]- 542.34735 231.0
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.