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

literature stripe

Patent stripe

patents stripe