CID 138393086

128446-32-2

Structural Information

Molecular Formula
C56H98O42
SMILES
C(COC1C(C2C(OC1OC3C(OC(C(C3O)OCCO)OC4C(OC(C(C4O)OCCO)OC5C(OC(C(C5O)OCCO)OC6C(OC(C(C6O)OCCO)OC7C(OC(C(C7O)OCCO)OC8C(OC(O2)C(C8O)OCCO)CO)CO)CO)CO)CO)CO)CO)O)O
InChI
InChI=1S/C56H98O42/c57-1-8-78-43-29(71)36-22(15-64)85-50(43)92-37-23(16-65)86-52(44(30(37)72)79-9-2-58)94-39-25(18-67)88-54(46(32(39)74)81-11-4-60)96-41-27(20-69)90-56(48(34(41)76)83-13-6-62)98-42-28(21-70)91-55(49(35(42)77)84-14-7-63)97-40-26(19-68)89-53(47(33(40)75)82-12-5-61)95-38-24(17-66)87-51(93-36)45(31(38)73)80-10-3-59/h22-77H,1-21H2
InChIKey
PCWPQSDFNIFUPO-UHFFFAOYSA-N
Compound name
37,39,41,43,45,47,49-heptakis(2-hydroxyethoxy)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,38,40,42,44,46,48-heptol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1442.5532 Da
Monoisotopic Mass

-16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1443.5605 317.6
[M+Na]+ 1465.5424 335.4
[M+NH4]+ 1460.5870 324.9
[M+K]+ 1481.5164 334.8
[M-H]- 1441.5459 324.6
[M+Na-2H]- 1463.5279 327.2
[M]+ 1442.5527 324.7
[M]- 1442.5537 324.7
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.