CID 515265

(2s)-2-[[(2s)-2-[[2-[[(2s)-2-(1-ethylpropylcarbamoylamino)-3,3-dimethyl-butanoyl]amino]-4-(methylamino)-4-oxo-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C27H48N6O9
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)NC(CC(=O)NC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C27H48N6O9/c1-9-15(10-2)29-26(42)33-21(27(5,6)7)24(39)31-16(12-19(34)28-8)22(37)30-17(13-20(35)36)23(38)32-18(25(40)41)11-14(3)4/h14-18,21H,9-13H2,1-8H3,(H,28,34)(H,30,37)(H,31,39)(H,32,38)(H,35,36)(H,40,41)(H2,29,33,42)/t16?,17-,18-,21+/m0/s1
InChIKey
HYARHEXGMAVBSY-VKGVTEANSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]amino]-4-(methylamino)-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.34827 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.35555 219.5
[M+Na]+ 623.33749 234.7
[M-H]- 599.34099 241.9
[M+NH4]+ 618.38209 234.2
[M+K]+ 639.31143 232.3
[M+H-H2O]+ 583.34553 218.3
[M+HCOO]- 645.34647 193.8
[M+CH3COO]- 659.36212 276.2
[M+Na-2H]- 621.32294 268.1
[M]+ 600.34772 208.7
[M]- 600.34882 208.7
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.