CID 482046

[1r*,2s*[2s*,3r*(s*)]]-n-[2-hydroxy-3-[[2-hydroxy-3-[(2-hydroxy-2,3,3-trimethyl-1-oxobutyl)amino]-4-phenylbutyl]amino]-1-(phenylmethyl)propyl]-n,n-(2-methoxycarbonyl)-3-methyl-l-valinamide

Structural Information

Molecular Formula
C35H54N4O7
SMILES
C[C@](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)O)(C(C)(C)C)O
InChI
InChI=1S/C35H54N4O7/c1-33(2,3)29(39-32(44)46-8)30(42)37-25(19-23-15-11-9-12-16-23)27(40)21-36-22-28(41)26(20-24-17-13-10-14-18-24)38-31(43)35(7,45)34(4,5)6/h9-18,25-29,36,40-41,45H,19-22H2,1-8H3,(H,37,42)(H,38,43)(H,39,44)/t25-,26-,27+,28+,29+,35-/m0/s1
InChIKey
GKMICOFZVXAPRM-LSVVDHPVSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2R)-2-hydroxy-2,3,3-trimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.39923 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40651 216.4
[M+Na]+ 665.38845 229.4
[M-H]- 641.39195 229.5
[M+NH4]+ 660.43305 224.7
[M+K]+ 681.36239 243.0
[M+H-H2O]+ 625.39649 240.3
[M+HCOO]- 687.39743 211.3
[M+CH3COO]- 701.41308 274.0
[M+Na-2H]- 663.37390 244.9
[M]+ 642.39868 210.7
[M]- 642.39978 210.7
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.