CID 171390242

68ga-thp-psma

Structural Information

Molecular Formula
C54H77N11O19
SMILES
CC1=CC(=O)C(=C(N1C)CNC(=O)CCC(CCC(=O)NCC2=C(C(=O)C=C(N2C)C)O)(CCC(=O)NCC3=C(C(=O)C=C(N3C)C)O)NC(=O)CCNC(=O)CCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)O
InChI
InChI=1S/C54H77N11O19/c1-30-24-38(66)48(77)35(63(30)4)27-57-43(71)15-19-54(20-16-44(72)58-28-36-49(78)39(67)25-31(2)64(36)5,21-17-45(73)59-29-37-50(79)40(68)26-32(3)65(37)6)62-46(74)18-23-56-42(70)12-9-11-41(69)55-22-8-7-10-33(51(80)81)60-53(84)61-34(52(82)83)13-14-47(75)76/h24-26,33-34,77-79H,7-23,27-29H2,1-6H3,(H,55,69)(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,62,74)(H,75,76)(H,80,81)(H,82,83)(H2,60,61,84)/t33-,34-/m0/s1
InChIKey
IMUSSLCWBBGWGA-HEVIKAOCSA-N
Compound name
(2S)-2-[[(1S)-5-[[5-[[3-[[1,7-bis[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)methylamino]-4-[3-[(3-hydroxy-1,6-dimethyl-4-oxopyridin-2-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1183.5397 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.5470 336.9
[M+Na]+ 1206.5289 332.3
[M-H]- 1182.5324 339.7
[M+NH4]+ 1201.5735 336.1
[M+K]+ 1222.5029 322.6
[M+H-H2O]+ 1166.5370 313.2
[M+HCOO]- 1228.5379 335.1
[M+CH3COO]- 1242.5536 336.1
[M+Na-2H]- 1204.5144 369.9
[M]+ 1183.5392 354.9
[M]- 1183.5402 354.9
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

No patent data available for this compound.