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

11
Patents

1062.5974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.604676 319.7
[M+Na]+ 1085.586618 320.0
[M-H]- 1061.590124 316.8
[M+NH4]+ 1080.631223 320.2
[M+K]+ 1101.560558 320.5
[M+H-H2O]+ 1045.594660 315.4
[M+HCOO]- 1107.595601 320.3
[M+CH3COO]- 1121.611251 322.2
[M+Na-2H]- 1083.572066 346.5
[M]+ 1062.59685142 324.8
[M]- 1062.59794858 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