CID 460614

107600-10-2

Structural Information

Molecular Formula
C37H60N6O7
SMILES
CC[C@H](C)CNC(=O)[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C37H60N6O7/c1-10-24(6)19-39-35(48)30(23(4)5)32(45)31(44)27(16-22(2)3)41-34(47)29(18-26-20-38-21-40-26)42-33(46)28(17-25-14-12-11-13-15-25)43-36(49)50-37(7,8)9/h11-15,20-24,27-32,44-45H,10,16-19H2,1-9H3,(H,38,40)(H,39,48)(H,41,47)(H,42,46)(H,43,49)/t24-,27-,28-,29-,30+,31+,32+/m0/s1
InChIKey
PIKMEJCYGLUULJ-YHCBXFNRSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7R)-5,6-dihydroxy-2,8-dimethyl-7-[[(2S)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.45233 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.45961 254.4
[M+Na]+ 723.44155 256.7
[M-H]- 699.44505 257.5
[M+NH4]+ 718.48615 250.7
[M+K]+ 739.41549 248.9
[M+H-H2O]+ 683.44959 231.6
[M+HCOO]- 745.45053 216.8
[M+CH3COO]- 759.46618 286.2
[M+Na-2H]- 721.42700 280.4
[M]+ 700.45178 293.3
[M]- 700.45288 293.3
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.