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 268.1
[M+Na]+ 963.44342 261.6
[M-H]- 939.44692 264.2
[M+NH4]+ 958.48802 264.1
[M+K]+ 979.41736 261.0
[M+H-H2O]+ 923.45146 255.7
[M+HCOO]- 985.45240 263.3
[M+CH3COO]- 999.46805 262.3
[M+Na-2H]- 961.42887 259.8
[M]+ 940.45365 263.4
[M]- 940.45475 263.4
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.