CID 483859

Schembl29380628

Structural Information

Molecular Formula
C37H58O9
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1C[C@H]([C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4=C)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)OC)O)O)C)C)C(=O)O)O
InChI
InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(4)26-17-29(39)37(34(42)43)25-12-11-23-22(5)27(14-15-35(23,6)24(25)13-16-36(26,37)7)45-33-31(41)30(40)32(44-8)28(18-38)46-33/h19,21,23,26-33,38-41H,3,5,9-18H2,1-2,4,6-8H3,(H,42,43)/t21-,23+,26-,27+,28+,29-,30+,31+,32+,33-,35+,36-,37-/m1/s1
InChIKey
VWTJLWBUAZAHKW-VFKIOILVSA-N
Compound name
(3S,5R,10S,13R,14S,15R,17R)-3-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-15-hydroxy-10,13-dimethyl-4-methylidene-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

646.4081 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.41538 252.7
[M+Na]+ 669.39732 250.8
[M-H]- 645.40082 251.2
[M+NH4]+ 664.44192 258.9
[M+K]+ 685.37126 249.4
[M+H-H2O]+ 629.40536 249.5
[M+HCOO]- 691.40630 242.7
[M+CH3COO]- 705.42195 270.2
[M+Na-2H]- 667.38277 241.8
[M]+ 646.40755 248.5
[M]- 646.40865 248.5
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.