CID 515268

(2s)-2-[[(2s)-2-[[1-[(2s)-2-(1-ethylpropylcarbamoylamino)-3,3-dimethyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C27H47N5O8
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C27H47N5O8/c1-8-16(9-2)28-26(40)31-21(27(5,6)7)24(37)32-12-10-11-19(32)23(36)29-17(14-20(33)34)22(35)30-18(25(38)39)13-15(3)4/h15-19,21H,8-14H2,1-7H3,(H,29,36)(H,30,35)(H,33,34)(H,38,39)(H2,28,31,40)/t17-,18-,19?,21+/m0/s1
InChIKey
UBWLOPRRHAHAEP-TZARRNBISA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.34247 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.34975 223.9
[M+Na]+ 592.33169 240.7
[M-H]- 568.33519 241.0
[M+NH4]+ 587.37629 238.2
[M+K]+ 608.30563 235.3
[M+H-H2O]+ 552.33973 225.0
[M+HCOO]- 614.34067 210.1
[M+CH3COO]- 628.35632 263.9
[M+Na-2H]- 590.31714 217.0
[M]+ 569.34192 216.7
[M]- 569.34302 216.7
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.