CID 129903277

4-[[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]butanoic acid hydrochloride

Structural Information

Molecular Formula
C29H51N7O10
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)NCCCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C29H51N7O10/c1-7-15(2)22(35-26(43)20(34-19(6)38)11-8-9-13-30)27(44)36-23(18(5)37)28(45)33-17(4)25(42)32-16(3)24(41)29(46)31-14-10-12-21(39)40/h15-18,20,22-23,37H,7-14,30H2,1-6H3,(H,31,46)(H,32,42)(H,33,45)(H,34,38)(H,35,43)(H,36,44)(H,39,40)/t15?,16?,17-,18+,20-,22-,23-/m0/s1
InChIKey
MYTGZXJUDIQKSF-KOSFODTPSA-N
Compound name
4-[[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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.36975 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.37703 248.2
[M+Na]+ 680.35897 244.3
[M-H]- 656.36247 251.8
[M+NH4]+ 675.40357 250.0
[M+K]+ 696.33291 241.2
[M+H-H2O]+ 640.36701 228.5
[M+HCOO]- 702.36795 251.0
[M+CH3COO]- 716.38360 289.8
[M+Na-2H]- 678.34442 286.8
[M]+ 657.36920 283.0
[M]- 657.37030 283.0
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.