CID 153333697

1224601-12-0

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

4
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 311.7
[M+Na]+ 1082.5421 315.7
[M-H]- 1058.5456 314.0
[M+NH4]+ 1077.5867 315.2
[M+K]+ 1098.5161 307.6
[M+H-H2O]+ 1042.5502 291.0
[M+HCOO]- 1104.5511 315.1
[M+CH3COO]- 1118.5668 339.2
[M+Na-2H]- 1080.5276 350.2
[M]+ 1059.5524 350.2
[M]- 1059.5534 350.2
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