CID 3073056

N-(pyroglytamylhistidylprolyl-6-aminohexanoyl)aza-15-crown-5 hydrochloride

Structural Information

Molecular Formula
C32H51N7O9
SMILES
C1C[C@H](N(C1)CCCCCC(=O)N2CCOCCOCCOCCOCC2)C(=O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@@H]4CCC(=O)N4
InChI
InChI=1S/C32H51N7O9/c40-28-8-7-25(35-28)30(42)36-26(21-24-22-33-23-34-24)31(43)37-32(44)27-5-4-10-38(27)9-3-1-2-6-29(41)39-11-13-45-15-17-47-19-20-48-18-16-46-14-12-39/h22-27H,1-21H2,(H,35,40)(H,36,42)(H,37,43,44)/t24?,25-,26-,27-/m0/s1
InChIKey
DLYTUZDVCNJRCS-CZEMMQRTSA-N
Compound name
(2S)-N-[(2S)-3-(4H-imidazol-4-yl)-1-oxo-1-[[(2S)-1-[6-oxo-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexyl]pyrrolidine-2-carbonyl]amino]propan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.3748 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38208 264.3
[M+Na]+ 700.36402 262.0
[M-H]- 676.36752 256.3
[M+NH4]+ 695.40862 261.6
[M+K]+ 716.33796 260.9
[M+H-H2O]+ 660.37206 240.8
[M+HCOO]- 722.37300 262.4
[M+CH3COO]- 736.38865 262.0
[M+Na-2H]- 698.34947 264.6
[M]+ 677.37425 270.4
[M]- 677.37535 270.4
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.