CID 171118559

(25s)-3-o-(2-o-methyl-beta-d-xylopyranosyl)-26-o-(beta-d-xylopyranosyl)-cholest-4-ene-3beta,6beta,7alpha,8,15alpha,16beta,26-heptaol

Structural Information

Molecular Formula
C38H64O15
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2([C@@H]([C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)O)O)O)C)O)O)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O
InChI
InChI=1S/C38H64O15/c1-17(14-50-34-30(46)26(42)21(39)15-51-34)7-6-8-18(2)24-28(44)29(45)32-37(24,4)12-10-23-36(3)11-9-19(13-20(36)25(41)33(47)38(23,32)48)53-35-31(49-5)27(43)22(40)16-52-35/h13,17-19,21-35,39-48H,6-12,14-16H2,1-5H3/t17-,18+,19-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38-/m0/s1
InChIKey
OPCHXXGDLDUDHS-XQBWVJCCSA-N
Compound name
(3S,6S,7R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,6S)-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7,8,15,16-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.4245 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.43178 265.5
[M+Na]+ 783.41372 267.3
[M-H]- 759.41722 261.1
[M+NH4]+ 778.45832 265.7
[M+K]+ 799.38766 265.1
[M+H-H2O]+ 743.42176 255.9
[M+HCOO]- 805.42270 267.1
[M+CH3COO]- 819.43835 270.5
[M+Na-2H]- 781.39917 287.1
[M]+ 760.42395 268.5
[M]- 760.42505 268.5
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.