CID 157009970

Cellotetraosylsitosterol

Structural Information

Molecular Formula
C53H90O21
SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)O)C)C)C(C)C
InChI
InChI=1S/C53H90O21/c1-7-25(23(2)3)9-8-24(4)29-12-13-30-28-11-10-26-18-27(14-16-52(26,5)31(28)15-17-53(29,30)6)67-48-42(64)38(60)45(33(20-55)69-48)73-50-44(66)40(62)47(35(22-57)71-50)74-51-43(65)39(61)46(34(21-56)70-51)72-49-41(63)37(59)36(58)32(19-54)68-49/h10,23-25,27-51,54-66H,7-9,11-22H2,1-6H3
InChIKey
KBVQOCPZFWKKPN-UHFFFAOYSA-N
Compound name
2-[6-[6-[6-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1062.5974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.6047 319.7
[M+Na]+ 1085.5866 320.0
[M-H]- 1061.5901 316.8
[M+NH4]+ 1080.6312 320.2
[M+K]+ 1101.5606 320.5
[M+H-H2O]+ 1045.5947 315.4
[M+HCOO]- 1107.5956 320.3
[M+CH3COO]- 1121.6113 322.2
[M+Na-2H]- 1083.5721 346.5
[M]+ 1062.5969 324.8
[M]- 1062.5979 324.8
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

patents stripe