CID 139400631

Tk62d59mxv

Structural Information

Molecular Formula
C36H49N9O8
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)C2=C3C=C(C=CC3=NC=C2)OCCCN4CCN(CC4)C(=O)CN5CCN(CCN(CC5)CC(=O)O)CC(=O)O)C#N
InChI
InChI=1S/C36H49N9O8/c37-22-27-3-1-9-45(27)32(46)23-39-36(52)29-6-7-38-31-5-4-28(21-30(29)31)53-20-2-8-40-16-18-44(19-17-40)33(47)24-41-10-12-42(25-34(48)49)14-15-43(13-11-41)26-35(50)51/h4-7,21,27H,1-3,8-20,23-26H2,(H,39,52)(H,48,49)(H,50,51)/t27-/m0/s1
InChIKey
ZPDBPTLREULTFT-MHZLTWQESA-N
Compound name
2-[4-(carboxymethyl)-7-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

735.3704 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.37768 241.5
[M+Na]+ 758.35962 236.4
[M-H]- 734.36312 238.4
[M+NH4]+ 753.40422 238.4
[M+K]+ 774.33356 236.3
[M+H-H2O]+ 718.36766 230.7
[M+HCOO]- 780.36860 238.1
[M+CH3COO]- 794.38425 237.7
[M+Na-2H]- 756.34507 236.5
[M]+ 735.36985 238.1
[M]- 735.37095 238.1
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

patents stripe