CID 171119011

3beta,5beta,10beta,14beta-tetrahydroxy-19-norbufa-20,22-dienolide-3-(14-hydroxy-myristate

Structural Information

Molecular Formula
C37H58O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C37H58O8/c1-34-20-17-31-30(36(34,42)23-19-29(34)27-14-15-32(39)44-26-27)18-21-35(41)25-28(16-22-37(31,35)43)45-33(40)13-11-9-7-5-3-2-4-6-8-10-12-24-38/h14-15,26,28-31,38,41-43H,2-13,16-25H2,1H3/t28-,29+,30+,31-,34+,35-,36-,37-/m0/s1
InChIKey
KDJIHPUDGTYLFZ-GNWVSPHUSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.41315 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.42043 254.0
[M+Na]+ 653.40237 252.7
[M-H]- 629.40587 253.7
[M+NH4]+ 648.44697 262.9
[M+K]+ 669.37631 248.2
[M+H-H2O]+ 613.41041 245.9
[M+HCOO]- 675.41135 251.5
[M+CH3COO]- 689.42700 257.3
[M+Na-2H]- 651.38782 250.4
[M]+ 630.41260 253.1
[M]- 630.41370 253.1
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.