CID 9574518

Sb 205569

Structural Information

Molecular Formula
C38H49N5O7
SMILES
CC(C)[C@@H](C(=O)N/C(=N/C(=O)OCC1=CC=CC=C1)/N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C38H49N5O7/c1-25(2)32(34(46)42-35(39)43-36(47)49-24-28-19-13-8-14-20-28)41-33(45)29(21-26-15-9-6-10-16-26)23-31(44)30(22-27-17-11-7-12-18-27)40-37(48)50-38(3,4)5/h6-20,25,29-32,44H,21-24H2,1-5H3,(H,40,48)(H,41,45)(H3,39,42,43,46,47)/t29-,30+,31+,32+/m1/s1
InChIKey
QXIITILEIQGUQD-ZLESDFJESA-N
Compound name
benzyl (NE)-N-[amino-[[(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

687.3632 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.37048 263.3
[M+Na]+ 710.35242 253.9
[M-H]- 686.35592 268.6
[M+NH4]+ 705.39702 258.1
[M+K]+ 726.32636 256.9
[M+H-H2O]+ 670.36046 251.5
[M+HCOO]- 732.36140 276.1
[M+CH3COO]- 746.37705 287.0
[M+Na-2H]- 708.33787 256.1
[M]+ 687.36265 262.5
[M]- 687.36375 262.5
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.