CID 44445723

Fibraurecdyside a

Structural Information

Molecular Formula
C34H56O12
SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)O)O)C(C)(C)O
InChI
InChI=1S/C34H56O12/c1-16(30(2,3)42)11-25(38)33(6,43)24-8-10-34(44)18-12-20(36)19-13-22(45-29-28(41)27(40)26(39)23(15-35)46-29)21(37)14-31(19,4)17(18)7-9-32(24,34)5/h12,16-17,19,21-29,35,37-44H,7-11,13-15H2,1-6H3/t16-,17+,19+,21+,22-,23-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34-/m1/s1
InChIKey
MQWJGLSZBHVGLN-VBSSPFTJSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

656.3772 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.38448 243.2
[M+Na]+ 679.36642 247.0
[M-H]- 655.36992 240.2
[M+NH4]+ 674.41102 244.1
[M+K]+ 695.34036 241.9
[M+H-H2O]+ 639.37446 230.2
[M+HCOO]- 701.37540 246.0
[M+CH3COO]- 715.39105 263.8
[M+Na-2H]- 677.35187 262.4
[M]+ 656.37665 247.2
[M]- 656.37775 247.2
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