CID 139400499

Fapi-46

Structural Information

Molecular Formula
C41H57F2N11O9
SMILES
CN(CCCN1CCN(CC1)C(=O)CN2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)C3=CC4=C(C=CN=C4C=C3)C(=O)NCC(=O)N5CC(C[C@H]5C#N)(F)F
InChI
InChI=1S/C41H57F2N11O9/c1-47(30-3-4-34-33(21-30)32(5-6-45-34)40(63)46-24-35(55)54-29-41(42,43)22-31(54)23-44)7-2-8-48-17-19-53(20-18-48)36(56)25-49-9-11-50(26-37(57)58)13-15-52(28-39(61)62)16-14-51(12-10-49)27-38(59)60/h3-6,21,31H,2,7-20,22,24-29H2,1H3,(H,46,63)(H,57,58)(H,59,60)(H,61,62)/t31-/m0/s1
InChIKey
SDBGUEFOSXNKBX-HKBQPEDESA-N
Compound name
2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]-methylamino]propyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

52
References

150
Patents

885.4309 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.43818 303.8
[M+Na]+ 908.42012 303.6
[M-H]- 884.42362 287.8
[M+NH4]+ 903.46472 298.6
[M+K]+ 924.39406 284.1
[M+H-H2O]+ 868.42816 274.4
[M+HCOO]- 930.42910 298.8
[M+CH3COO]- 944.44475 300.8
[M+Na-2H]- 906.40557 303.2
[M]+ 885.43035 315.1
[M]- 885.43145 315.1
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

patents stripe