CID 482004

1s-(1s*,2r*)-n,n'-iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl]bis(imino)bis[1-(1,1-dimethylethyl)-2-oxo-2,1-ethanediyl]]biscarbamic acid, dimethyl ester

Structural Information

Molecular Formula
C36H55N5O8
SMILES
CC(C)(C)[C@@H](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)NC(=O)OC
InChI
InChI=1S/C36H55N5O8/c1-35(2,3)29(40-33(46)48-7)31(44)38-25(19-23-15-11-9-12-16-23)27(42)21-37-22-28(43)26(20-24-17-13-10-14-18-24)39-32(45)30(36(4,5)6)41-34(47)49-8/h9-18,25-30,37,42-43H,19-22H2,1-8H3,(H,38,44)(H,39,45)(H,40,46)(H,41,47)/t25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
NLSAFIRRXAEKSG-RWJWSVIKSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]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

685.4051 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.41238 228.2
[M+Na]+ 708.39432 244.0
[M-H]- 684.39782 244.8
[M+NH4]+ 703.43892 240.2
[M+K]+ 724.36826 238.3
[M+H-H2O]+ 668.40236 227.1
[M+HCOO]- 730.40330 217.6
[M+CH3COO]- 744.41895 285.5
[M+Na-2H]- 706.37977 282.1
[M]+ 685.40455 220.4
[M]- 685.40565 220.4
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.