CID 16130344

Dibenzhydryl (2s,3s)-2,3-bis[[(e)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxy]butanedioate

Structural Information

Molecular Formula
C56H46O20
SMILES
COC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3)[C@H](OC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)OC)OC(=O)OC)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)OC(=O)OC
InChI
InChI=1S/C56H46O20/c1-65-53(61)69-41-29-25-35(33-43(41)71-55(63)67-3)27-31-45(57)73-49(51(59)75-47(37-17-9-5-10-18-37)38-19-11-6-12-20-38)50(52(60)76-48(39-21-13-7-14-22-39)40-23-15-8-16-24-40)74-46(58)32-28-36-26-30-42(70-54(62)66-2)44(34-36)72-56(64)68-4/h5-34,47-50H,1-4H3/b31-27+,32-28+/t49-,50-/m0/s1
InChIKey
ZTMGYYYIQVEVBK-IVXVGBHBSA-N
Compound name
dibenzhydryl (2S,3S)-2,3-bis[[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxy]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.2583 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.2656 292.8
[M+Na]+ 1061.2475 298.0
[M-H]- 1037.2510 303.0
[M+NH4]+ 1056.2921 297.5
[M+K]+ 1077.2215 279.7
[M+H-H2O]+ 1021.2556 269.1
[M+HCOO]- 1083.2565 298.0
[M+CH3COO]- 1097.2722 319.6
[M+Na-2H]- 1059.2330 316.6
[M]+ 1038.2578 330.9
[M]- 1038.2588 330.9
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.