CID 515346

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

Structural Information

Molecular Formula
C29H50N6O9
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@H](C(C)C)N
InChI
InChI=1S/C29H50N6O9/c1-7-17(6)24(34-27(41)23(30)16(4)5)28(42)32-18(13-21(36)35-10-8-9-11-35)25(39)31-19(14-22(37)38)26(40)33-20(29(43)44)12-15(2)3/h15-20,23-24H,7-14,30H2,1-6H3,(H,31,39)(H,32,42)(H,33,40)(H,34,41)(H,37,38)(H,43,44)/t17?,18-,19-,20-,23-,24-/m0/s1
InChIKey
UUMKHSKOXMNCEM-JMFZWRHKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.36395 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37123 242.6
[M+Na]+ 649.35317 240.1
[M-H]- 625.35667 246.0
[M+NH4]+ 644.39777 242.2
[M+K]+ 665.32711 237.6
[M+H-H2O]+ 609.36121 221.7
[M+HCOO]- 671.36215 198.9
[M+CH3COO]- 685.37780 278.3
[M+Na-2H]- 647.33862 273.0
[M]+ 626.36340 277.2
[M]- 626.36450 277.2
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.