CID 129900836

3-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-acetamido-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-2-oxo-butanoyl]amino]propanoic acid hydrochloride

Structural Information

Molecular Formula
C28H49N7O10
SMILES
CCC(C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C28H49N7O10/c1-7-14(2)21(34-25(42)19(33-18(6)37)10-8-9-12-29)26(43)35-22(17(5)36)27(44)32-16(4)24(41)31-15(3)23(40)28(45)30-13-11-20(38)39/h14-17,19,21-22,36H,7-13,29H2,1-6H3,(H,30,45)(H,31,41)(H,32,44)(H,33,37)(H,34,42)(H,35,43)(H,38,39)/t14?,15?,16-,17+,19-,21-,22-/m0/s1
InChIKey
DCFVHIXWLANDRR-YDPDZQLGSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.35406 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.36134 245.5
[M+Na]+ 666.34328 241.6
[M-H]- 642.34678 249.1
[M+NH4]+ 661.38788 247.2
[M+K]+ 682.31722 238.5
[M+H-H2O]+ 626.35132 225.8
[M+HCOO]- 688.35226 248.3
[M+CH3COO]- 702.36791 287.3
[M+Na-2H]- 664.32873 283.9
[M]+ 643.35351 280.3
[M]- 643.35461 280.3
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.