CID 23417

6980-14-9

Structural Information

Molecular Formula
C23H30O6
SMILES
C[C@]12CCC3C([C@]1(CC=C2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
InChI
InChI=1S/C23H30O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h5,10,13,15,17-18,25,27-28H,2-4,6-9,11-12H2,1H3/t15-,17?,18?,20+,21-,22-,23-/m0/s1
InChIKey
HWGUYGUHKLZAGR-JVXUQKQUSA-N
Compound name
(3S,5S,10S,13R,14S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.20422 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21150 194.9
[M+Na]+ 425.19344 201.4
[M-H]- 401.19694 199.7
[M+NH4]+ 420.23804 216.4
[M+K]+ 441.16738 196.2
[M+H-H2O]+ 385.20148 190.2
[M+HCOO]- 447.20242 200.8
[M+CH3COO]- 461.21807 202.8
[M+Na-2H]- 423.17889 195.7
[M]+ 402.20367 190.4
[M]- 402.20477 190.4
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.