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]+ 639.446676 248.7
[M+Na]+ 661.428618 249.9
[M-H]- 637.432124 250.7
[M+NH4]+ 656.473223 259.8
[M+K]+ 677.402558 248.8
[M+H-H2O]+ 621.436660 247.4
[M+HCOO]- 683.437601 236.8
[M+CH3COO]- 697.453251 262.3
[M+Na-2H]- 659.414066 267.6
[M]+ 638.43885142 252.2
[M]- 638.43994858 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.