CID 515262

(2s)-2-[[(2s)-2-[[(2s)-2-[2-(1-ethylpropylcarbamoylamino)propanoylamino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C27H46N6O9
SMILES
CCC(CC)NC(=O)NC(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/C27H46N6O9/c1-6-17(7-2)29-27(42)28-16(5)23(37)30-18(13-21(34)33-10-8-9-11-33)24(38)31-19(14-22(35)36)25(39)32-20(26(40)41)12-15(3)4/h15-20H,6-14H2,1-5H3,(H,30,37)(H,31,38)(H,32,39)(H,35,36)(H,40,41)(H2,28,29,42)/t16?,18-,19-,20-/m0/s1
InChIKey
UEYZATMSGQWLKF-DMSDIXQISA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-oxo-2-[2-(pentan-3-ylcarbamoylamino)propanoylamino]-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.33264 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.33992 229.4
[M+Na]+ 621.32186 248.2
[M-H]- 597.32536 248.9
[M+NH4]+ 616.36646 244.8
[M+K]+ 637.29580 240.9
[M+H-H2O]+ 581.32990 232.5
[M+HCOO]- 643.33084 208.9
[M+CH3COO]- 657.34649 271.0
[M+Na-2H]- 619.30731 264.5
[M]+ 598.33209 219.2
[M]- 598.33319 219.2
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.