CID 515267

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

Structural Information

Molecular Formula
C28H49N5O8
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)N1CCCCC1C(=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/C28H49N5O8/c1-8-17(9-2)29-27(41)32-22(28(5,6)7)25(38)33-13-11-10-12-20(33)24(37)30-18(15-21(34)35)23(36)31-19(26(39)40)14-16(3)4/h16-20,22H,8-15H2,1-7H3,(H,30,37)(H,31,36)(H,34,35)(H,39,40)(H2,29,32,41)/t18-,19-,20?,22+/m0/s1
InChIKey
JVYMGIMJTABOGF-WMQDSIHESA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.3581 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.36538 225.2
[M+Na]+ 606.34732 240.4
[M-H]- 582.35082 242.2
[M+NH4]+ 601.39192 239.1
[M+K]+ 622.32126 236.1
[M+H-H2O]+ 566.35536 226.2
[M+HCOO]- 628.35630 212.6
[M+CH3COO]- 642.37195 267.8
[M+Na-2H]- 604.33277 218.6
[M]+ 583.35755 217.5
[M]- 583.35865 217.5
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.