CID 120703

508-64-5

Structural Information

Molecular Formula
C23H32O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C(=O)O)O
InChI
InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14-,15+,16-,17+,20+,21-,22+,23-/m0/s1
InChIKey
XJIILRFVONGQOG-OTCDBKAHSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-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]phenanthrene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

420.2148 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.22208 199.4
[M+Na]+ 443.20402 203.9
[M-H]- 419.20752 202.2
[M+NH4]+ 438.24862 219.1
[M+K]+ 459.17796 199.7
[M+H-H2O]+ 403.21206 195.9
[M+HCOO]- 465.21300 201.2
[M+CH3COO]- 479.22865 205.8
[M+Na-2H]- 441.18947 198.6
[M]+ 420.21425 192.8
[M]- 420.21535 192.8
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.