CID 134159760

18f-psma 1007

Structural Information

Molecular Formula
C49H55FN8O16
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)C3=CC=C(C=C3)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C4=CN=C(C=C4)F
InChI
InChI=1S/C49H55FN8O16/c50-38-18-14-32(26-52-38)43(66)54-34(16-20-40(61)62)46(69)55-33(15-19-39(59)60)44(67)53-25-27-8-12-30(13-9-27)42(65)56-37(24-28-10-11-29-5-1-2-6-31(29)23-28)45(68)51-22-4-3-7-35(47(70)71)57-49(74)58-36(48(72)73)17-21-41(63)64/h1-2,5-6,8-14,18,23,26,33-37H,3-4,7,15-17,19-22,24-25H2,(H,51,68)(H,53,67)(H,54,66)(H,55,69)(H,56,65)(H,59,60)(H,61,62)(H,63,64)(H,70,71)(H,72,73)(H2,57,58,74)/t33-,34-,35-,36-,37-/m0/s1
InChIKey
RFFFFGRYVZESLB-LTLCPEALSA-N
Compound name
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]butanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

297
Patents

1030.372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.3793 284.1
[M+Na]+ 1053.3612 293.1
[M+NH4]+ 1048.4058 293.7
[M+K]+ 1069.3352 286.7
[M-H]- 1029.3647 288.9
[M+Na-2H]- 1051.3467 315.0
[M]+ 1030.3715 292.6
[M]- 1030.3725 292.6
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