CID 46211453

(2s,3r,10r,13r,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,6-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one

Structural Information

Molecular Formula
C33H50O12
SMILES
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)C(=C5[C@@]3(C[C@@H]([C@@H](C5)O)O)C)O
InChI
InChI=1S/C33H50O12/c1-30(2,45-29-28(42)27(41)25(39)20(14-34)44-29)10-9-22(37)33(5,43)21-7-6-15-23-16(8-11-31(15,21)3)32(4)13-19(36)18(35)12-17(32)24(38)26(23)40/h6,18-22,25,27-29,34-39,41-43H,7-14H2,1-5H3/t18-,19+,20-,21+,22-,25-,27+,28-,29+,31+,32-,33-/m1/s1
InChIKey
SZPVVBHNIBWBTH-FZMPPQESSA-N
Compound name
(2S,3R,10R,13R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,3,6-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3302 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.33748 240.0
[M+Na]+ 661.31942 244.9
[M-H]- 637.32292 236.8
[M+NH4]+ 656.36402 241.3
[M+K]+ 677.29336 240.3
[M+H-H2O]+ 621.32746 227.5
[M+HCOO]- 683.32840 243.2
[M+CH3COO]- 697.34405 261.3
[M+Na-2H]- 659.30487 258.2
[M]+ 638.32965 245.0
[M]- 638.33075 245.0
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.