CID 100988292

Jzs13ujl7j

Structural Information

Molecular Formula
C36H62O9
SMILES
C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C
InChI
InChI=1S/C36H62O9/c1-31(2)22-10-15-34(6)23(33(22,5)13-11-24(31)44-30-29(41)28(40)27(39)21(18-37)43-30)17-20(38)26-19(9-14-35(26,34)7)36(8)16-12-25(45-36)32(3,4)42/h19-30,37-42H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
InChIKey
ZIRHYQFOBJNNCZ-KVGQQVSNSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.4394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 248.7
[M+Na]+ 661.42862 249.9
[M-H]- 637.43212 250.7
[M+NH4]+ 656.47322 259.8
[M+K]+ 677.40256 248.8
[M+H-H2O]+ 621.43666 247.4
[M+HCOO]- 683.43760 236.8
[M+CH3COO]- 697.45325 262.3
[M+Na-2H]- 659.41407 267.6
[M]+ 638.43885 252.2
[M]- 638.43995 252.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.