CID 169494453

Psma-bch

Structural Information

Molecular Formula
C45H64N8O14
SMILES
C1CC(CCC1CNC(=O)CN2CCN(CCN(CC2)CC(=O)O)CC(=O)O)C(=O)N[C@@H](CC3=CC4=CC=CC=C4C=C3)C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C45H64N8O14/c54-37(26-51-17-19-52(27-39(57)58)21-22-53(20-18-51)28-40(59)60)47-25-29-8-12-32(13-9-29)41(61)48-36(24-30-10-11-31-5-1-2-6-33(31)23-30)42(62)46-16-4-3-7-34(43(63)64)49-45(67)50-35(44(65)66)14-15-38(55)56/h1-2,5-6,10-11,23,29,32,34-36H,3-4,7-9,12-22,24-28H2,(H,46,62)(H,47,54)(H,48,61)(H,55,56)(H,57,58)(H,59,60)(H,63,64)(H,65,66)(H2,49,50,67)/t29?,32?,34-,35-,36-/m0/s1
InChIKey
RNAPMUOYIJWPGN-WLZYSWRGSA-N
Compound name
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-[[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]methyl]cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

940.4542 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.46148 290.3
[M+Na]+ 963.44342 291.6
[M+NH4]+ 958.48802 291.7
[M+K]+ 979.41736 292.6
[M-H]- 939.44692 290.8
[M+Na-2H]- 961.42887 296.1
[M]+ 940.45365 291.2
[M]- 940.45475 291.2
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

No patent data available for this compound.