CID 102517712

29644-29-9

Structural Information

Molecular Formula
C60H48O24
SMILES
C1COC(=O)C2=CC=C(C=C2)C(=O)OCCOC(=O)C3=CC=C(C=C3)C(=O)OCCOC(=O)C4=CC=C(C=C4)C(=O)OCCOC(=O)C5=CC=C(C=C5)C(=O)OCCOC(=O)C6=CC=C(C=C6)C(=O)OCCOC(=O)C7=CC=C(C=C7)C(=O)O1
InChI
InChI=1S/C60H48O24/c61-49-37-1-2-38(4-3-37)50(62)74-27-28-76-52(64)40-9-11-42(12-10-40)54(66)78-31-32-80-56(68)44-17-19-46(20-18-44)58(70)82-35-36-84-60(72)48-23-21-47(22-24-48)59(71)83-34-33-81-57(69)45-15-13-43(14-16-45)55(67)79-30-29-77-53(65)41-7-5-39(6-8-41)51(63)75-26-25-73-49/h1-24H,25-36H2
InChIKey
LIXRDKDLRMBFRK-UHFFFAOYSA-N
Compound name
3,6,13,16,23,26,33,36,43,46,53,56-dodecaoxaheptacyclo[56.2.2.28,11.218,21.228,31.238,41.248,51]doheptaconta-1(61),8,10,18,20,28,30,38(66),39,41(65),48(64),49,51(63),58(62),59,67,69,71-octadecaene-2,7,12,17,22,27,32,37,42,47,52,57-dodecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1152.2535 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1153.260776 311.8
[M+Na]+ 1175.242718 324.7
[M-H]- 1151.246224 316.5
[M+NH4]+ 1170.287323 316.9
[M+K]+ 1191.216658 316.4
[M+H-H2O]+ 1135.250760 315.1
[M+HCOO]- 1197.251701 317.0
[M+CH3COO]- 1211.267351 317.1
[M+Na-2H]- 1173.228166 315.9
[M]+ 1152.25295142 319.7
[M]- 1152.25404858 319.7
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.