CID 3008542

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[1-(1h-tetrazol-5-yl)cyclopropyl]amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H60N10O13
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C3=NNN=N3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C38H60N10O13/c1-5-21(4)31(36(60)41-25(18-22-9-7-6-8-10-22)35(59)43-38(15-16-38)37-44-47-48-45-37)42-33(57)24(17-20(2)3)40-32(56)23(11-12-27(49)50)39-34(58)26(19-29(53)54)46-61-30(55)14-13-28(51)52/h20-26,31,46H,5-19H2,1-4H3,(H,39,58)(H,40,56)(H,41,60)(H,42,57)(H,43,59)(H,49,50)(H,51,52)(H,53,54)(H,44,45,47,48)/t21-,23-,24+,25+,26+,31+/m1/s1
InChIKey
MNHKZMQYKXMGSM-BTQVMWDZSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazol-5-yl)cyclopropyl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.43414 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.44142 257.2
[M+Na]+ 887.42336 253.5
[M-H]- 863.42686 257.2
[M+NH4]+ 882.46796 256.8
[M+K]+ 903.39730 247.7
[M+H-H2O]+ 847.43140 230.6
[M+HCOO]- 909.43234 257.5
[M+CH3COO]- 923.44799 260.4
[M+Na-2H]- 885.40881 282.8
[M]+ 864.43359 282.7
[M]- 864.43469 282.7
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.