CID 3008528

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-[(1-oxalocyclopropyl)amino]-2-oxo-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
C39H60N6O16
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)C(=O)O)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/C39H60N6O16/c1-5-21(4)31(37(58)42-25(18-22-9-7-6-8-10-22)36(57)44-39(15-16-39)32(53)38(59)60)43-34(55)24(17-20(2)3)41-33(54)23(11-12-27(46)47)40-35(56)26(19-29(50)51)45-61-30(52)14-13-28(48)49/h20-26,31,45H,5-19H2,1-4H3,(H,40,56)(H,41,54)(H,42,58)(H,43,55)(H,44,57)(H,46,47)(H,48,49)(H,50,51)(H,59,60)/t21-,23-,24+,25+,26+,31+/m1/s1
InChIKey
AFTKITUVQZSENV-BTQVMWDZSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-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

868.40656 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.41384 257.0
[M+Na]+ 891.39578 252.2
[M-H]- 867.39928 263.3
[M+NH4]+ 886.44038 258.1
[M+K]+ 907.36972 246.9
[M+H-H2O]+ 851.40382 232.9
[M+HCOO]- 913.40476 259.0
[M+CH3COO]- 927.42041 262.0
[M+Na-2H]- 889.38123 296.3
[M]+ 868.40601 283.4
[M]- 868.40711 283.4
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.