CID 475417

(2r,4s,5s)-5-(n^.alpha.-tert-butoxycarbonyl-l-ornithyl-l-valyl)amino-6-cyclohexyl-4-hydroxy-2-methylhexanoic acid n-butylamide

Structural Information

Molecular Formula
C32H61N5O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H61N5O6/c1-8-9-18-34-28(39)22(4)19-26(38)25(20-23-14-11-10-12-15-23)35-30(41)27(21(2)3)37-29(40)24(16-13-17-33)36-31(42)43-32(5,6)7/h21-27,38H,8-20,33H2,1-7H3,(H,34,39)(H,35,41)(H,36,42)(H,37,40)/t22-,24+,25+,26+,27+/m1/s1
InChIKey
NQDDHMICMVYEAA-AMNZSHNSSA-N
Compound name
tert-butyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.46216 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.46944 237.0
[M+Na]+ 634.45138 252.0
[M-H]- 610.45488 250.2
[M+NH4]+ 629.49598 246.7
[M+K]+ 650.42532 248.5
[M+H-H2O]+ 594.45942 236.1
[M+HCOO]- 656.46036 222.3
[M+CH3COO]- 670.47601 277.7
[M+Na-2H]- 632.43683 228.2
[M]+ 611.46161 226.0
[M]- 611.46271 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.