CID 131801093

Ue830u0cwl

Structural Information

Molecular Formula
C46H73FN10O23
SMILES
C[C@@H](C(=O)NCCOCCOCCOCCOCCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CNC(=O)CN2C=C(N=N2)CCC[18F])O)O)O
InChI
InChI=1S/C46H73FN10O23/c1-24(2)36(45(74)52-28(19-34(63)64)43(72)50-25(3)41(70)48-10-12-77-14-16-79-18-17-78-15-13-76-11-8-33(61)62)54-42(71)27(6-7-32(59)60)51-44(73)29(20-35(65)66)53-46(75)40-39(69)38(68)37(67)30(80-40)21-49-31(58)23-57-22-26(55-56-57)5-4-9-47/h22,24-25,27-30,36-40,67-69H,4-21,23H2,1-3H3,(H,48,70)(H,49,58)(H,50,72)(H,51,73)(H,52,74)(H,53,75)(H,54,71)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t25-,27-,28-,29-,30-,36-,37-,38+,39+,40-/m0/s1/i47-1
InChIKey
SZXPYKHOFVWUDG-XXVAWOGHSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-3-carboxy-2-[[(2S,3R,4R,5R,6S)-6-[[[2-[4-(3-(18F)fluoranylpropyl)triazol-1-yl]acetyl]amino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1151.486 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.4933 327.6
[M+Na]+ 1174.4752 314.8
[M-H]- 1150.4787 329.7
[M+NH4]+ 1169.5198 324.1
[M+K]+ 1190.4492 314.8
[M+H-H2O]+ 1134.4833 304.2
[M+HCOO]- 1196.4842 323.2
[M+CH3COO]- 1210.4999 324.4
[M+Na-2H]- 1172.4607 356.4
[M]+ 1151.4855 335.0
[M]- 1151.4865 335.0
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.