CID 455710

Aminodiol deriv. 9b

Structural Information

Molecular Formula
C30H57N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](CNC[C@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H57N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h21-26,31,34-35H,7-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
InChIKey
GFTWFKGCSFRFOV-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-1-cyclohexyl-4-[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-3-hydroxybutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.42474 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.43202 232.9
[M+Na]+ 578.41396 222.6
[M-H]- 554.41746 231.4
[M+NH4]+ 573.45856 233.8
[M+K]+ 594.38790 223.8
[M+H-H2O]+ 538.42200 225.0
[M+HCOO]- 600.42294 236.2
[M+CH3COO]- 614.43859 255.9
[M+Na-2H]- 576.39941 225.5
[M]+ 555.42419 225.7
[M]- 555.42529 225.7
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

No patent data available for this compound.