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

401
References

38
Patents

836.4181 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42538 295.8
[M+Na]+ 859.40732 294.9
[M-H]- 835.41082 278.6
[M+NH4]+ 854.45192 290.0
[M+K]+ 875.38126 277.1
[M+H-H2O]+ 819.41536 266.4
[M+HCOO]- 881.41630 290.4
[M+CH3COO]- 895.43195 292.6
[M+Na-2H]- 857.39277 291.6
[M]+ 836.41755 303.1
[M]- 836.41865 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