CID 6475783

[1s-[1r*,2s*[2s*,3r*(e)]]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-6-(4-hydroxyphenyl)-5-hexenyl]amino]-2-hydroxy-1(phenylmethyl)propyl] carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H47N3O7
SMILES
CC(C)(C)OC(=O)N[C@H](C/C=C/C1=CC=C(C=C1)O)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C32H47N3O7/c1-31(2,3)41-29(39)34-25(14-10-13-22-15-17-24(36)18-16-22)27(37)20-33-21-28(38)26(19-23-11-8-7-9-12-23)35-30(40)42-32(4,5)6/h7-13,15-18,25-28,33,36-38H,14,19-21H2,1-6H3,(H,34,39)(H,35,40)/b13-10+/t25-,26+,27-,28-/m1/s1
InChIKey
KCCYTWPOEMCZIC-YOMQJLFYSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(E,2R,3R)-2-hydroxy-6-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.34143 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.34871 242.0
[M+Na]+ 608.33065 236.6
[M-H]- 584.33415 242.0
[M+NH4]+ 603.37525 220.2
[M+K]+ 624.30459 236.4
[M+H-H2O]+ 568.33869 232.7
[M+HCOO]- 630.33963 251.8
[M+CH3COO]- 644.35528 259.1
[M+Na-2H]- 606.31610 237.5
[M]+ 585.34088 242.5
[M]- 585.34198 242.5
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.