CID 515353

Chembl102324

Structural Information

Molecular Formula
C27H45N5O9
SMILES
CCC(CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C27H45N5O9/c1-6-17(7-2)24(37)28-16(5)23(36)29-18(13-21(33)32-10-8-9-11-32)25(38)30-19(14-22(34)35)26(39)31-20(27(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,28,37)(H,29,36)(H,30,38)(H,31,39)(H,34,35)(H,40,41)/t16-,18-,19-,20-/m0/s1
InChIKey
VRSTZDVILMURLO-LEAZDLGRSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.3217 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.32898 228.5
[M+Na]+ 606.31092 246.4
[M-H]- 582.31442 246.2
[M+NH4]+ 601.35552 245.0
[M+K]+ 622.28486 240.0
[M+H-H2O]+ 566.31896 232.6
[M+HCOO]- 628.31990 209.7
[M+CH3COO]- 642.33555 266.1
[M+Na-2H]- 604.29637 222.3
[M]+ 583.32115 220.5
[M]- 583.32225 220.5
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.