CID 30672

Go 2616

Structural Information

Molecular Formula
C29H35NO7
SMILES
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CN=CC=C6)C=O)O
InChI
InChI=1S/C29H35NO7/c1-26-8-5-22-23(29(26,35)11-7-21(26)19-13-24(32)36-16-19)6-10-28(34)14-20(4-9-27(22,28)17-31)37-25(33)18-3-2-12-30-15-18/h2-3,12-13,15,17,20-23,34-35H,4-11,14,16H2,1H3/t20-,21+,22?,23?,26+,27-,28-,29-/m0/s1
InChIKey
KZDOGGYMASNQGM-DLYQOUECSA-N
Compound name
[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.24136 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.24864 218.6
[M+Na]+ 532.23058 224.8
[M+NH4]+ 527.27518 229.3
[M+K]+ 548.20452 216.6
[M-H]- 508.23408 221.8
[M+Na-2H]- 530.21603 222.0
[M]+ 509.24081 220.5
[M]- 509.24191 220.5
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.