CID 76962086

Desacetyloleandrin

Structural Information

Molecular Formula
C30H46O8
SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O
InChI
InChI=1S/C30H46O8/c1-16-27(33)23(35-4)13-25(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)26(17-11-24(32)36-15-17)22(31)14-30(21,29)34/h11,16,18-23,25-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19-,20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1
InChIKey
ROKXRURUBUVHBD-QSHOECCGSA-N
Compound name
3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

534.3193 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32658 225.9
[M+Na]+ 557.30852 227.9
[M-H]- 533.31202 232.6
[M+NH4]+ 552.35312 238.6
[M+K]+ 573.28246 225.7
[M+H-H2O]+ 517.31656 220.8
[M+HCOO]- 579.31750 223.5
[M+CH3COO]- 593.33315 230.1
[M+Na-2H]- 555.29397 219.6
[M]+ 534.31875 220.7
[M]- 534.31985 220.7
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