CID 6320067

Chembl263747

Structural Information

Molecular Formula
C26H40N8O10
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=C(N=N1)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C26H40N8O10/c1-12(2)10-17(29-15(5)35)24(40)28-13(3)22(38)27-14(4)23(39)30-16(8-9-19(37)33(6)7)18(36)11-34-21(26(43)44)20(25(41)42)31-32-34/h12-14,16-17H,8-11H2,1-7H3,(H,27,38)(H,28,40)(H,29,35)(H,30,39)(H,41,42)(H,43,44)/t13-,14-,16-,17-/m0/s1
InChIKey
OILDQOIRJATKPQ-OTRWWLKZSA-N
Compound name
1-[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-(dimethylamino)-2,6-dioxohexyl]triazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.28674 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29402 240.8
[M+Na]+ 647.27596 238.5
[M-H]- 623.27946 241.5
[M+NH4]+ 642.32056 241.8
[M+K]+ 663.24990 232.0
[M+H-H2O]+ 607.28400 220.0
[M+HCOO]- 669.28494 243.0
[M+CH3COO]- 683.30059 279.6
[M+Na-2H]- 645.26141 264.6
[M]+ 624.28619 273.2
[M]- 624.28729 273.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.