CID 163048615

(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2r,6s)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Structural Information

Molecular Formula
C34H56O10
SMILES
C[C@H](CCC(=C)[C@H](C)CO)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)O)O)C)O)O
InChI
InChI=1S/C34H56O10/c1-17(19(3)15-35)7-8-18(2)25-27(39)28(40)30-33(25,5)12-10-24-32(4)11-9-20(13-21(32)22(36)14-34(24,30)41)44-31-29(42-6)26(38)23(37)16-43-31/h13,18-20,22-31,35-41H,1,7-12,14-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+/m1/s1
InChIKey
HIIKKCBWJRFJBP-HYMVMEEQSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3873 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.39458 248.1
[M+Na]+ 647.37652 246.1
[M-H]- 623.38002 244.7
[M+NH4]+ 642.42112 254.1
[M+K]+ 663.35046 245.5
[M+H-H2O]+ 607.38456 245.1
[M+HCOO]- 669.38550 236.9
[M+CH3COO]- 683.40115 261.2
[M+Na-2H]- 645.36197 263.1
[M]+ 624.38675 249.9
[M]- 624.38785 249.9
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.