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 233.2
[M+Na]+ 582.34012 232.3
[M-H]- 558.34362 237.6
[M+NH4]+ 577.38472 246.7
[M+K]+ 598.31406 231.0
[M+H-H2O]+ 542.34816 229.6
[M+HCOO]- 604.34910 233.9
[M+CH3COO]- 618.36475 253.5
[M+Na-2H]- 580.32557 229.1
[M]+ 559.35035 230.4
[M]- 559.35145 230.4
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.