CID 475432

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

Structural Information

Molecular Formula
C31H57N5O8
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)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H57N5O8/c1-7-8-16-33-27(40)19(2)17-24(38)23(18-21-12-10-9-11-13-21)34-29(42)26(20(3)37)36-28(41)22(14-15-25(32)39)35-30(43)44-31(4,5)6/h19-24,26,37-38H,7-18H2,1-6H3,(H2,32,39)(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t19-,20-,22+,23+,24+,26+/m1/s1
InChIKey
RBCNVPOLCBOPGK-CJKCEVARSA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(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]-1,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.4207 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.42798 230.2
[M+Na]+ 650.40992 244.2
[M-H]- 626.41342 246.1
[M+NH4]+ 645.45452 240.8
[M+K]+ 666.38386 240.6
[M+H-H2O]+ 610.41796 229.1
[M+HCOO]- 672.41890 212.7
[M+CH3COO]- 686.43455 277.7
[M+Na-2H]- 648.39537 221.9
[M]+ 627.42015 219.1
[M]- 627.42125 219.1
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.