CID 171666268

128446-32-2

Structural Information

Molecular Formula
C56H98O42
SMILES
C(CO[C@H]1[C@@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)OCCO)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)OCCO)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)OCCO)O[C@@H]6[C@@H](O[C@@H]([C@H]([C@@H]6O)OCCO)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7O)OCCO)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)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/t22-,23-,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKey
PCWPQSDFNIFUPO-KCVBUHIQSA-N
Compound name
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35S,36R,37S,38R,39S,40R,41S,42R,43S,44R,45S,46R,47S,48R,49S)-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 313.0
[M+Na]+ 1465.5424 330.8
[M-H]- 1441.5459 317.7
[M+NH4]+ 1460.5870 319.6
[M+K]+ 1481.5164 318.0
[M+H-H2O]+ 1425.5505 318.5
[M+HCOO]- 1487.5514 319.7
[M+CH3COO]- 1501.5671 319.9
[M+Na-2H]- 1463.5279 321.4
[M]+ 1442.5527 322.0
[M]- 1442.5537 322.0
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.