CID 129903164

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

Structural Information

Molecular Formula
C24H41N5O9
SMILES
CCCC(C(=O)C(=O)NCCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](C)CC)NC(=O)C
InChI
InChI=1S/C24H41N5O9/c1-7-9-16(20(34)24(38)25-11-10-17(32)33)28-21(35)13(4)26-23(37)19(14(5)30)29-22(36)18(12(3)8-2)27-15(6)31/h12-14,16,18-19,30H,7-11H2,1-6H3,(H,25,38)(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t12-,13+,14-,16?,18+,19+/m1/s1
InChIKey
NVIJSDPWDYAMBC-WNGSKGNDSA-N
Compound name
3-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2904 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.29768 220.3
[M+Na]+ 566.27962 235.2
[M-H]- 542.28312 239.4
[M+NH4]+ 561.32422 234.6
[M+K]+ 582.25356 231.1
[M+H-H2O]+ 526.28766 221.6
[M+HCOO]- 588.28860 196.1
[M+CH3COO]- 602.30425 263.9
[M+Na-2H]- 564.26507 214.9
[M]+ 543.28985 209.4
[M]- 543.29095 209.4
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.