CID 515349

(2s)-2-[[(2s)-4-hydroxy-2-[[(2s)-2-[[(2s)-3-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C28H47N5O9
SMILES
CCC(C)[C@@H](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)NC(=O)C(C)C
InChI
InChI=1S/C28H47N5O9/c1-7-17(6)23(32-24(37)16(4)5)27(40)30-18(13-21(34)33-10-8-9-11-33)25(38)29-19(14-22(35)36)26(39)31-20(28(41)42)12-15(2)3/h15-20,23H,7-14H2,1-6H3,(H,29,38)(H,30,40)(H,31,39)(H,32,37)(H,35,36)(H,41,42)/t17?,18-,19-,20-,23-/m0/s1
InChIKey
DWXKCTUFHMDBLQ-PEELRYGYSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-(2-methylpropanoylamino)pentanoyl]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

597.3374 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.34468 229.6
[M+Na]+ 620.32662 247.6
[M-H]- 596.33012 248.0
[M+NH4]+ 615.37122 247.4
[M+K]+ 636.30056 242.3
[M+H-H2O]+ 580.33466 234.1
[M+HCOO]- 642.33560 208.2
[M+CH3COO]- 656.35125 269.6
[M+Na-2H]- 618.31207 223.8
[M]+ 597.33685 222.0
[M]- 597.33795 222.0
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.