CID 19566

Aminopocannoside

Structural Information

Molecular Formula
C30H44O8
SMILES
CC1[C@H](C(C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)OC)O
InChI
InChI=1S/C30H44O8/c1-17-27(33)24(35-3)14-26(37-17)38-20-6-10-29(16-31)19(13-20)4-5-23-22(29)7-9-28(2)21(8-11-30(23,28)34)18-12-25(32)36-15-18/h12,16-17,19-24,26-27,33-34H,4-11,13-15H2,1-3H3/t17?,19-,20+,21-,22?,23?,24?,26+,27-,28-,29-,30+/m1/s1
InChIKey
BVEFMGIAGANFEG-UKTRRACZSA-N
Compound name
(3S,5R,10R,13R,14S,17R)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

532.3036 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.31088 224.5
[M+Na]+ 555.29282 226.2
[M-H]- 531.29632 232.0
[M+NH4]+ 550.33742 237.4
[M+K]+ 571.26676 224.0
[M+H-H2O]+ 515.30086 218.5
[M+HCOO]- 577.30180 223.8
[M+CH3COO]- 591.31745 229.0
[M+Na-2H]- 553.27827 218.7
[M]+ 532.30305 219.6
[M]- 532.30415 219.6
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

patents stripe