CID 129900843

3-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-2-oxo-4-[(3s)-2-oxopyrrolidin-3-yl]butanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C26H42N6O10
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C26H42N6O10/c1-6-12(2)19(30-15(5)34)24(40)32-20(14(4)33)25(41)29-13(3)22(38)31-17(11-16-7-9-27-23(16)39)21(37)26(42)28-10-8-18(35)36/h12-14,16-17,19-20,33H,6-11H2,1-5H3,(H,27,39)(H,28,42)(H,29,41)(H,30,34)(H,31,38)(H,32,40)(H,35,36)/t12-,13+,14-,16+,17?,19+,20+/m1/s1
InChIKey
YWMOZLAYIWOPDX-XZGVLLDPSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.29626 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.30354 232.9
[M+Na]+ 621.28548 230.1
[M-H]- 597.28898 234.8
[M+NH4]+ 616.33008 234.3
[M+K]+ 637.25942 228.6
[M+H-H2O]+ 581.29352 212.7
[M+HCOO]- 643.29446 235.6
[M+CH3COO]- 657.31011 270.6
[M+Na-2H]- 619.27093 261.7
[M]+ 598.29571 261.9
[M]- 598.29681 261.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.