CID 475433

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

Structural Information

Molecular Formula
C33H62N8O8
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[N+](=O)[O-])NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H62N8O8/c1-8-9-17-35-28(43)22(4)19-26(42)25(20-23-14-11-10-12-15-23)37-30(45)27(21(2)3)39-29(44)24(38-32(46)49-33(5,6)7)16-13-18-36-31(34)40-41(47)48/h21-27,42H,8-20H2,1-7H3,(H,35,43)(H,37,45)(H,38,46)(H,39,44)(H3,34,36,40)/t22-,24+,25+,26+,27+/m1/s1
InChIKey
SSZXYQWYAIFUIV-AMNZSHNSSA-N
Compound name
tert-butyl N-[(2S)-5-[[amino(nitramido)methylidene]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

698.46906 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.47634 252.9
[M+Na]+ 721.45828 268.9
[M-H]- 697.46178 274.3
[M+NH4]+ 716.50288 266.6
[M+K]+ 737.43222 266.2
[M+H-H2O]+ 681.46632 243.8
[M+HCOO]- 743.46726 232.8
[M+CH3COO]- 757.48291 288.1
[M+Na-2H]- 719.44373 296.7
[M]+ 698.46851 235.5
[M]- 698.46961 235.5
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.