CID 129903266

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

Structural Information

Molecular Formula
C21H35N5O9
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C21H35N5O9/c1-6-10(2)16(25-13(5)28)20(34)26-17(12(4)27)19(33)23-9-14(29)24-11(3)18(32)21(35)22-8-7-15(30)31/h10-12,16-17,27H,6-9H2,1-5H3,(H,22,35)(H,23,33)(H,24,29)(H,25,28)(H,26,34)(H,30,31)/t10-,11?,12-,16+,17+/m1/s1
InChIKey
UBBOAYZHZPKPQY-WRJWGQOVSA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.24347 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.25075 213.1
[M+Na]+ 524.23269 228.2
[M-H]- 500.23619 232.1
[M+NH4]+ 519.27729 226.1
[M+K]+ 540.20663 222.3
[M+H-H2O]+ 484.24073 214.3
[M+HCOO]- 546.24167 192.3
[M+CH3COO]- 560.25732 254.9
[M+Na-2H]- 522.21814 208.1
[M]+ 501.24292 201.7
[M]- 501.24402 201.7
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.