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

literature stripe

Patent stripe

patents stripe