CID 153333697

Lys(mmt)-pab-oxydiacetamide-peg8-n3

Structural Information

Molecular Formula
C55H77N7O14
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NCCCC[C@@H](C(=O)NC4=CC=C(C=C4)CO)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C55H77N7O14/c1-67-50-21-17-48(18-22-50)55(46-10-4-2-5-11-46,47-12-6-3-7-13-47)58-23-9-8-14-51(54(66)60-49-19-15-45(42-63)16-20-49)61-53(65)44-76-43-52(64)57-24-26-68-28-30-70-32-34-72-36-38-74-40-41-75-39-37-73-35-33-71-31-29-69-27-25-59-62-56/h2-7,10-13,15-22,51,58,63H,8-9,14,23-44H2,1H3,(H,57,64)(H,60,66)(H,61,65)/t51-/m0/s1
InChIKey
PKUIBTBLKQVEJS-XHIZWQFQSA-N
Compound name
(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-N-[4-(hydroxymethyl)phenyl]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1059.5529 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1060.5602 325.0
[M+Na]+ 1082.5421 329.9
[M+NH4]+ 1077.5867 329.7
[M+K]+ 1098.5161 321.5
[M-H]- 1058.5456 324.8
[M+Na-2H]- 1080.5276 345.0
[M]+ 1059.5524 328.9
[M]- 1059.5534 328.9
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

patents stripe