CID 71592134

(2s)-5-amino-2-[[(2s)-2-[[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-hydroxy-butanoyl]oxyamino]-3-(1h-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H45N9O12
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CN=CN1)NOC(=O)C(CCO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C28H45N9O12/c1-13(2)8-19(36-24(43)16(29)10-22(40)41)25(44)35-18(6-7-38)28(48)49-37-20(9-15-11-31-12-32-15)26(45)33-14(3)23(42)34-17(27(46)47)4-5-21(30)39/h11-14,16-20,37-38H,4-10,29H2,1-3H3,(H2,30,39)(H,31,32)(H,33,45)(H,34,42)(H,35,44)(H,36,43)(H,40,41)(H,46,47)/t14-,16-,17-,18?,19-,20-/m0/s1
InChIKey
HBSWWYUXLRLDFO-VBLTUYAKSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoyl]oxyamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.3188 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.32608 251.9
[M+Na]+ 722.30802 246.3
[M-H]- 698.31152 253.1
[M+NH4]+ 717.35262 252.1
[M+K]+ 738.28196 246.7
[M+H-H2O]+ 682.31606 229.4
[M+HCOO]- 744.31700 252.8
[M+CH3COO]- 758.33265 255.9
[M+Na-2H]- 720.29347 281.0
[M]+ 699.31825 281.7
[M]- 699.31935 281.7
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.