CID 3067275

Card-20(22)-enolide, 3,14-dihydroxy-, 3-ester with n-(2,2-dimethyl-1-oxopropoxy)methylalanine

Structural Information

Molecular Formula
C32H49NO7
SMILES
C[C@@H](C(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@H](CCC4([C@@H]3CCC2C1)O)C5=CC(=O)OC5)C)C)NCOC(=O)C(C)(C)C
InChI
InChI=1S/C32H49NO7/c1-19(33-18-39-28(36)29(2,3)4)27(35)40-22-9-12-30(5)21(16-22)7-8-25-24(30)10-13-31(6)23(11-14-32(25,31)37)20-15-26(34)38-17-20/h15,19,21-25,33,37H,7-14,16-18H2,1-6H3/t19-,21?,22?,23+,24-,25+,30-,31+,32?/m0/s1
InChIKey
FNPZKDSVIYUSIV-FOYWFDDNSA-N
Compound name
[[(2S)-1-[[(8R,9S,10S,13R,17R)-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-3-yl]oxy]-1-oxopropan-2-yl]amino]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3509 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.35818 228.5
[M+Na]+ 582.34012 229.5
[M+NH4]+ 577.38472 236.4
[M+K]+ 598.31406 225.7
[M-H]- 558.34362 229.0
[M+Na-2H]- 580.32557 227.2
[M]+ 559.35035 228.6
[M]- 559.35145 228.6
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

No patent data available for this compound.