CID 475425

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-glutamyl-l-threonyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoate-n-butylamide

Structural Information

Molecular Formula
C31H56N4O9
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H56N4O9/c1-7-8-16-32-27(40)19(2)17-24(37)23(18-21-12-10-9-11-13-21)33-29(42)26(20(3)36)35-28(41)22(14-15-25(38)39)34-30(43)44-31(4,5)6/h19-24,26,36-37H,7-18H2,1-6H3,(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,38,39)/t19-,20-,22+,23+,24+,26+/m1/s1
InChIKey
UWXUGZZYHRWOQP-CJKCEVARSA-N
Compound name
(4S)-5-[[(2S,3R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.4047 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.41198 234.9
[M+Na]+ 651.39392 246.5
[M-H]- 627.39742 249.3
[M+NH4]+ 646.43852 245.8
[M+K]+ 667.36786 244.1
[M+H-H2O]+ 611.40196 234.0
[M+HCOO]- 673.40290 218.0
[M+CH3COO]- 687.41855 272.9
[M+Na-2H]- 649.37937 225.4
[M]+ 628.40415 226.0
[M]- 628.40525 226.0
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.