CID 515348

(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-(2-ethylbutanoylamino)-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
C30H51N5O9
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(CC)CC
InChI
InChI=1S/C30H51N5O9/c1-7-18(6)25(34-26(39)19(8-2)9-3)29(42)32-20(15-23(36)35-12-10-11-13-35)27(40)31-21(16-24(37)38)28(41)33-22(30(43)44)14-17(4)5/h17-22,25H,7-16H2,1-6H3,(H,31,40)(H,32,42)(H,33,41)(H,34,39)(H,37,38)(H,43,44)/t18?,20-,21-,22-,25-/m0/s1
InChIKey
HWAHZNZLOVHWFM-BYMLLSERSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoyl]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

625.36865 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.37593 235.8
[M+Na]+ 648.35787 253.6
[M-H]- 624.36137 253.6
[M+NH4]+ 643.40247 253.7
[M+K]+ 664.33181 249.1
[M+H-H2O]+ 608.36591 240.1
[M+HCOO]- 670.36685 213.6
[M+CH3COO]- 684.38250 274.8
[M+Na-2H]- 646.34332 229.3
[M]+ 625.36810 228.4
[M]- 625.36920 228.4
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.