CID 6481895

Schembl10039967

Structural Information

Molecular Formula
C34H50N4O8
SMILES
C[C@H](CC1=CC(=C(C=C1)OC(=O)CN(C)C)OC(=O)CN(C)C)[C@@H](C)CC2=CC(=C(C=C2)OC(=O)CN(C)C)OC(=O)CN(C)C
InChI
InChI=1S/C34H50N4O8/c1-23(15-25-11-13-27(43-31(39)19-35(3)4)29(17-25)45-33(41)21-37(7)8)24(2)16-26-12-14-28(44-32(40)20-36(5)6)30(18-26)46-34(42)22-38(9)10/h11-14,17-18,23-24H,15-16,19-22H2,1-10H3/t23-,24+
InChIKey
GMYCFOWTCMWAGK-PSWAGMNNSA-N
Compound name
[4-[(2S,3R)-4-[3,4-bis[[2-(dimethylamino)acetyl]oxy]phenyl]-2,3-dimethylbutyl]-2-[2-(dimethylamino)acetyl]oxyphenyl] 2-(dimethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

642.36285 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.37013 248.9
[M+Na]+ 665.35207 270.1
[M-H]- 641.35557 264.3
[M+NH4]+ 660.39667 273.7
[M+K]+ 681.32601 263.1
[M+H-H2O]+ 625.36011 248.0
[M+HCOO]- 687.36105 249.2
[M+CH3COO]- 701.37670 293.1
[M+Na-2H]- 663.33752 244.2
[M]+ 642.36230 247.6
[M]- 642.36340 247.6
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

No patent data available for this compound.