CID 475426

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

Structural Information

Molecular Formula
C34H65N5O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H65N5O6/c1-8-10-20-36-30(41)24(4)21-28(40)27(22-25-16-12-11-13-17-25)37-32(43)29(23(3)9-2)39-31(42)26(18-14-15-19-35)38-33(44)45-34(5,6)7/h23-29,40H,8-22,35H2,1-7H3,(H,36,41)(H,37,43)(H,38,44)(H,39,42)/t23-,24+,26-,27-,28-,29-/m0/s1
InChIKey
DLOPDFBYAPRCGU-CDFILRLRSA-N
Compound name
tert-butyl N-[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.49347 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.50075 243.1
[M+Na]+ 662.48269 257.8
[M-H]- 638.48619 255.7
[M+NH4]+ 657.52729 252.9
[M+K]+ 678.45663 255.1
[M+H-H2O]+ 622.49073 242.1
[M+HCOO]- 684.49167 227.6
[M+CH3COO]- 698.50732 283.1
[M+Na-2H]- 660.46814 233.5
[M]+ 639.49292 232.2
[M]- 639.49402 232.2
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.