CID 163027672

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

Structural Information

Molecular Formula
C33H54O10
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)O)O)O)C)O)O
InChI
InChI=1S/C33H54O10/c1-16(18(3)14-34)6-7-17(2)24-26(38)27(39)29-32(24,5)11-9-23-31(4)10-8-19(12-20(31)21(35)13-33(23,29)41)43-30-28(40)25(37)22(36)15-42-30/h12,17-19,21-30,34-41H,1,6-11,13-15H2,2-5H3/t17-,18-,19+,21-,22-,23-,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+/m1/s1
InChIKey
LZVGJJXRXSGPRB-XHVWNEPDSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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

610.3717 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37898 238.8
[M+Na]+ 633.36092 242.0
[M-H]- 609.36442 235.5
[M+NH4]+ 628.40552 239.7
[M+K]+ 649.33486 238.2
[M+H-H2O]+ 593.36896 242.7
[M+HCOO]- 655.36990 241.6
[M+CH3COO]- 669.38555 257.2
[M+Na-2H]- 631.34637 259.3
[M]+ 610.37115 245.8
[M]- 610.37225 245.8
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.