CID 472725

178047-87-5

Structural Information

Molecular Formula
C37H57N3O9
SMILES
CCOCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=C(C(=C(C=C1)OC)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C37H57N3O9/c1-10-48-20-14-19-38-35(43)31(24(2)3)40-34(42)27(22-26-17-18-30(45-7)33(47-9)32(26)46-8)23-29(41)28(21-25-15-12-11-13-16-25)39-36(44)49-37(4,5)6/h11-13,15-18,24,27-29,31,41H,10,14,19-23H2,1-9H3,(H,38,43)(H,39,44)(H,40,42)/t27-,28+,29+,31+/m1/s1
InChIKey
JXHZEBDHDADUQD-NYTDTBNFSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenyl-5-[(2,3,4-trimethoxyphenyl)methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.4095 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.41678 245.2
[M+Na]+ 710.39872 258.0
[M-H]- 686.40222 254.3
[M+NH4]+ 705.44332 258.2
[M+K]+ 726.37266 253.5
[M+H-H2O]+ 670.40676 247.2
[M+HCOO]- 732.40770 242.7
[M+CH3COO]- 746.42335 285.9
[M+Na-2H]- 708.38417 234.7
[M]+ 687.40895 241.5
[M]- 687.41005 241.5
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.