CID 49767502

1-(1h-imidazol-2-yl)-3-[methoxy(dimethyl)[?]yl]oxy-propan-1-one

Structural Information

Molecular Formula
C42H42N4O7
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OCCC(=O)C9=NC=CN9)OCO3
InChI
InChI=1S/C42H42N4O7/c1-45-15-10-27-21-35(48-3)37-23-30(27)31(45)19-26-6-9-34(49-17-12-33(47)42-43-13-14-44-42)36(20-26)52-29-7-4-25(5-8-29)18-32-39-28(11-16-46(32)2)22-38-40(41(39)53-37)51-24-50-38/h4-9,13-14,20-23,31-32H,10-12,15-19,24H2,1-3H3,(H,43,44)/t31-,32+/m1/s1
InChIKey
PTNAEZHFUYQLRY-ZWXJPIIXSA-N
Compound name
1-(1H-imidazol-2-yl)-3-[[(14S,27R)-33-methoxy-13,28-dimethyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaen-22-yl]oxy]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

714.30536 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31264 254.4
[M+Na]+ 737.29458 260.0
[M-H]- 713.29808 248.6
[M+NH4]+ 732.33918 255.3
[M+K]+ 753.26852 252.2
[M+H-H2O]+ 697.30262 242.1
[M+HCOO]- 759.30356 256.7
[M+CH3COO]- 773.31921 259.6
[M+Na-2H]- 735.28003 252.5
[M]+ 714.30481 270.0
[M]- 714.30591 270.0
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.