CID 3057237

16-formyldigitalinum verum

Structural Information

Molecular Formula
C42H64O15
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(CC([C@@H]7C8=CC(=O)OC8)OC=O)O)C)C)O)O
InChI
InChI=1S/C42H64O15/c1-20-37(47)28(44)14-33(52-20)56-30-16-35(54-22(3)39(30)57-34-15-29(45)38(48)21(2)53-34)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(46)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-45,47-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31?,33-,34-,35-,36+,37-,38-,39-,40+,41-,42?/m1/s1
InChIKey
IMIMKPWRAQJJNB-KCTVDHCLSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-6-methyloxan-2-yl]oxy-14-hydroxy-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-16-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4245 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.43178 283.0
[M+Na]+ 831.41372 283.4
[M-H]- 807.41722 278.8
[M+NH4]+ 826.45832 283.1
[M+K]+ 847.38766 286.2
[M+H-H2O]+ 791.42176 276.4
[M+HCOO]- 853.42270 284.0
[M+CH3COO]- 867.43835 286.9
[M+Na-2H]- 829.39917 300.7
[M]+ 808.42395 283.8
[M]- 808.42505 283.8
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