CID 6320066

Chembl123409

Structural Information

Molecular Formula
C28H44N8O10
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)CN1C(=C(N=N1)C(=O)OC)C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C28H44N8O10/c1-14(2)12-19(31-17(5)37)26(42)30-15(3)24(40)29-16(4)25(41)32-18(10-11-21(39)35(6)7)20(38)13-36-23(28(44)46-9)22(33-34-36)27(43)45-8/h14-16,18-19H,10-13H2,1-9H3,(H,29,40)(H,30,42)(H,31,37)(H,32,41)/t15-,16-,18-,19-/m0/s1
InChIKey
NPGPHDSGYHDWIC-CAMMJAKZSA-N
Compound name
dimethyl 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-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.31805 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32533 246.4
[M+Na]+ 675.30727 244.7
[M-H]- 651.31077 247.6
[M+NH4]+ 670.35187 267.9
[M+K]+ 691.28121 236.5
[M+H-H2O]+ 635.31531 225.8
[M+HCOO]- 697.31625 224.7
[M+CH3COO]- 711.33190 286.6
[M+Na-2H]- 673.29272 270.4
[M]+ 652.31750 279.6
[M]- 652.31860 279.6
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.