CID 171118560

(25s)-3-o-(2-o-methyl-beta-d-xylopyranosyl)-26-o-(beta-d-xylopyranosyl)-cholest-4,24(28)-diene-3beta,6beta,7alpha,8,15alpha,16beta,26-heptaol

Structural Information

Molecular Formula
C39H64O15
SMILES
C[C@H](CCC(=C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3([C@@H]([C@H](C5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC)O)O)O)C)O)O
InChI
InChI=1S/C39H64O15/c1-17(19(3)14-51-35-31(47)27(43)22(40)15-52-35)7-8-18(2)25-29(45)30(46)33-38(25,5)12-10-24-37(4)11-9-20(13-21(37)26(42)34(48)39(24,33)49)54-36-32(50-6)28(44)23(41)16-53-36/h13,18-20,22-36,40-49H,1,7-12,14-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey
TZTBUCYEFIZDFP-ZCYBFFMDSA-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-5-methylidene-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

772.4245 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.43178 267.6
[M+Na]+ 795.41372 269.1
[M-H]- 771.41722 264.2
[M+NH4]+ 790.45832 268.1
[M+K]+ 811.38766 266.6
[M+H-H2O]+ 755.42176 257.6
[M+HCOO]- 817.42270 269.3
[M+CH3COO]- 831.43835 272.7
[M+Na-2H]- 793.39917 290.0
[M]+ 772.42395 272.7
[M]- 772.42505 272.7
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.