CID 138454802

68ga-fapi

Structural Information

Molecular Formula
C40H56N10O10
SMILES
C1C[C@H](N(C1)C(=O)CNC(=O)C2=C3C=C(C=CC3=NC=C2)OCCCN4CCN(CC4)C(=O)CN5CCN(CCN(CCN(CC5)CC(=O)O)CC(=O)O)CC(=O)O)C#N
InChI
InChI=1S/C40H56N10O10/c41-24-30-3-1-9-50(30)35(51)25-43-40(59)32-6-7-42-34-5-4-31(23-33(32)34)60-22-2-8-44-18-20-49(21-19-44)36(52)26-45-10-12-46(27-37(53)54)14-16-48(29-39(57)58)17-15-47(13-11-45)28-38(55)56/h4-7,23,30H,1-3,8-22,25-29H2,(H,43,59)(H,53,54)(H,55,56)(H,57,58)/t30-/m0/s1
InChIKey
CRWOFMLXEOYIEP-PMERELPUSA-N
Compound name
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

415
References

41
Patents

836.4181 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.425376 295.8
[M+Na]+ 859.407318 294.9
[M-H]- 835.410824 278.6
[M+NH4]+ 854.451923 290.0
[M+K]+ 875.381258 277.1
[M+H-H2O]+ 819.415360 266.4
[M+HCOO]- 881.416301 290.4
[M+CH3COO]- 895.431951 292.6
[M+Na-2H]- 857.392766 291.6
[M]+ 836.41755142 303.1
[M]- 836.41864858 303.1
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