CID 171121012

Psi-bufarenogin l-lactate

Structural Information

Molecular Formula
C27H36O8
SMILES
C[C@@H](C(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C(=O)[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)C)O
InChI
InChI=1S/C27H36O8/c1-14(28)24(32)35-17-8-10-25(2)16(12-17)5-6-19-21(25)22(30)23(31)26(3)18(9-11-27(19,26)33)15-4-7-20(29)34-13-15/h4,7,13-14,16-19,21,23,28,31,33H,5-6,8-12H2,1-3H3/t14-,16+,17-,18+,19+,21+,23-,25-,26-,27-/m0/s1
InChIKey
WPXOXAAJRRGFQT-WRRWTXOWSA-N
Compound name
[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-11-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.24103 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 213.0
[M+Na]+ 511.23025 216.9
[M-H]- 487.23375 216.8
[M+NH4]+ 506.27485 227.0
[M+K]+ 527.20419 214.7
[M+H-H2O]+ 471.23829 207.1
[M+HCOO]- 533.23923 214.6
[M+CH3COO]- 547.25488 235.5
[M+Na-2H]- 509.21570 210.9
[M]+ 488.24048 210.0
[M]- 488.24158 210.0
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.