CID 157009969

Cellopentaosylsitosterol

Structural Information

Molecular Formula
C59H100O26
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)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)O)O)C)C)C(C)C
InChI
InChI=1S/C59H100O26/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-18-28(14-16-58(27,5)32(29)15-17-59(30,31)6)76-53-45(72)40(67)49(34(20-61)78-53)83-55-47(74)42(69)51(36(22-63)80-55)85-57-48(75)43(70)52(37(23-64)81-57)84-56-46(73)41(68)50(35(21-62)79-56)82-54-44(71)39(66)38(65)33(19-60)77-54/h10,24-26,28-57,60-75H,7-9,11-23H2,1-6H3
InChIKey
ITUHLERTIFLQRH-UHFFFAOYSA-N
Compound name
2-[6-[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-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

0
Patents

1224.6503 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.6576 340.3
[M+Na]+ 1247.6395 341.1
[M-H]- 1223.6430 339.1
[M+NH4]+ 1242.6841 341.4
[M+K]+ 1263.6135 341.8
[M+H-H2O]+ 1207.6476 339.9
[M+HCOO]- 1269.6485 340.9
[M+CH3COO]- 1283.6642 342.2
[M+Na-2H]- 1245.6250 369.4
[M]+ 1224.6498 344.2
[M]- 1224.6508 344.2
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.