CID 475420

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

Structural Information

Molecular Formula
C33H63N7O6
SMILES
CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H63N7O6/c1-8-9-17-36-28(42)22(4)19-26(41)25(20-23-14-11-10-12-15-23)38-30(44)27(21(2)3)40-29(43)24(16-13-18-37-31(34)35)39-32(45)46-33(5,6)7/h21-27,41H,8-20H2,1-7H3,(H,36,42)(H,38,44)(H,39,45)(H,40,43)(H4,34,35,37)/t22-,24+,25+,26+,27+/m1/s1
InChIKey
PPZNTRAYCBMBNB-AMNZSHNSSA-N
Compound name
tert-butyl N-[(2S)-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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.484 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.49128 233.1
[M+Na]+ 676.47322 251.5
[M-H]- 652.47672 251.7
[M+NH4]+ 671.51782 243.9
[M+K]+ 692.44716 246.6
[M+H-H2O]+ 636.48126 231.8
[M+HCOO]- 698.48220 214.3
[M+CH3COO]- 712.49785 291.9
[M+Na-2H]- 674.45867 289.1
[M]+ 653.48345 218.5
[M]- 653.48455 218.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.