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 219.9
[M+Na]+ 532.23058 223.7
[M-H]- 508.23408 226.7
[M+NH4]+ 527.27518 235.1
[M+K]+ 548.20452 219.8
[M+H-H2O]+ 492.23862 211.2
[M+HCOO]- 554.23956 223.0
[M+CH3COO]- 568.25521 225.1
[M+Na-2H]- 530.21603 217.4
[M]+ 509.24081 215.3
[M]- 509.24191 215.3
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.