CID 58330

Neriifolin-diacetat [german]

Structural Information

Molecular Formula
C34H50O10
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)OC(=O)C)C)C)O)OC)OC(=O)C
InChI
InChI=1S/C34H50O10/c1-18-29(42-19(2)35)30(39-6)28(38)31(41-18)43-23-9-12-32(4)22(16-23)7-8-26-25(32)10-13-33(5)24(21-15-27(37)40-17-21)11-14-34(26,33)44-20(3)36/h15,18,22-26,28-31,38H,7-14,16-17H2,1-6H3/t18?,22-,23+,24-,25?,26?,28?,29-,30?,31+,32+,33-,34+/m1/s1
InChIKey
HCDHBGAWZMUQSN-DVPCZNHPSA-N
Compound name
[(3R,6R)-6-[[(3S,5R,10S,13R,14S,17R)-14-acetyloxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-methoxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.3404 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.34768 240.6
[M+Na]+ 641.32962 240.6
[M-H]- 617.33312 248.7
[M+NH4]+ 636.37422 250.4
[M+K]+ 657.30356 241.4
[M+H-H2O]+ 601.33766 235.8
[M+HCOO]- 663.33860 238.3
[M+CH3COO]- 677.35425 263.8
[M+Na-2H]- 639.31507 232.7
[M]+ 618.33985 240.0
[M]- 618.34095 240.0
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.