CID 171116444

Punicesterone a

Structural Information

Molecular Formula
C34H49NO8
SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)OC(=O)C5=CN=CC=C5)C(C)(C)O
InChI
InChI=1S/C34H49NO8/c1-19(30(2,3)40)14-28(43-29(39)20-8-7-13-35-18-20)33(6,41)27-10-12-34(42)22-15-24(36)23-16-25(37)26(38)17-31(23,4)21(22)9-11-32(27,34)5/h7-8,13,15,18-19,21,23,25-28,37-38,40-42H,9-12,14,16-17H2,1-6H3/t19-,21+,23+,25-,26+,27+,28-,31-,32-,33-,34-/m1/s1
InChIKey
KXJOBCGJVAZVBC-RLWRFAKVSA-N
Compound name
[(2R,3R,5R)-2,6-dihydroxy-5,6-dimethyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.3458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.35308 243.4
[M+Na]+ 622.33502 242.6
[M-H]- 598.33852 241.4
[M+NH4]+ 617.37962 251.1
[M+K]+ 638.30896 241.0
[M+H-H2O]+ 582.34306 238.8
[M+HCOO]- 644.34400 236.3
[M+CH3COO]- 658.35965 254.1
[M+Na-2H]- 620.32047 241.9
[M]+ 599.34525 239.6
[M]- 599.34635 239.6
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.