CID 123918

112926-02-0

Structural Information

Molecular Formula
C47H51N3O22
SMILES
CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C47H51N3O22/c1-28-7-11-39(49(19-43(56)68-23-63-29(2)51)20-44(57)69-24-64-30(3)52)41(15-28)61-13-14-62-42-18-35(37-16-34-8-9-36(17-38(34)48-37)47(60)72-27-67-33(6)55)10-12-40(42)50(21-45(58)70-25-65-31(4)53)22-46(59)71-26-66-32(5)54/h7-12,15-18,48H,13-14,19-27H2,1-6H3
InChIKey
CAWBRCOBJNWRLK-UHFFFAOYSA-N
Compound name
acetyloxymethyl 2-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-1H-indole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

69
References

1019
Patents

1009.29645 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.3037 311.7
[M+Na]+ 1032.2857 318.5
[M+NH4]+ 1027.3303 317.5
[M+K]+ 1048.2596 314.1
[M-H]- 1008.2892 313.3
[M+Na-2H]- 1030.2711 335.0
[M]+ 1009.2959 316.5
[M]- 1009.2970 316.5
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

patents stripe