CID 138712972

1374865-01-6

Structural Information

Molecular Formula
C34H42N6O8
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C34H42N6O8/c41-30(35-12-11-31(42)40-21-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)40)22-36-13-15-37(23-32(43)44)17-19-39(25-34(47)48)20-18-38(16-14-36)24-33(45)46/h1-8H,11-25H2,(H,35,41)(H,43,44)(H,45,46)(H,47,48)
InChIKey
UZGCJBCXRQHDPU-UHFFFAOYSA-N
Compound name
2-[4-[2-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

662.3064 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.31368 209.0
[M+Na]+ 685.29562 209.9
[M+NH4]+ 680.34022 207.8
[M+K]+ 701.26956 208.9
[M-H]- 661.29912 208.0
[M+Na-2H]- 683.28107 207.1
[M]+ 662.30585 208.4
[M]- 662.30695 208.4
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