CID 5478835

Chembl102067

Structural Information

Molecular Formula
C27H45N5O9
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C27H45N5O9/c1-7-16(8-2)22(36)31-21(27(4,5)6)25(39)30-17(13-19(33)32-11-9-10-12-32)24(38)29-18(14-20(34)35)23(37)28-15(3)26(40)41/h15-18,21H,7-14H2,1-6H3,(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,34,35)(H,40,41)/t15-,17-,18-,21+/m0/s1
InChIKey
IHZXHMWSUVZESS-QUJKESNLSA-N
Compound name
(3S)-4-[[(1S)-1-carboxyethyl]amino]-3-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.3217 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.32898 222.2
[M+Na]+ 606.31092 239.5
[M-H]- 582.31442 241.2
[M+NH4]+ 601.35552 238.7
[M+K]+ 622.28486 233.9
[M+H-H2O]+ 566.31896 224.2
[M+HCOO]- 628.31990 206.7
[M+CH3COO]- 642.33555 264.8
[M+Na-2H]- 604.29637 216.2
[M]+ 583.32115 215.8
[M]- 583.32225 215.8
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.