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

literature stripe

Patent stripe

patents stripe