CID 24843152

Brn 2684097

Structural Information

Molecular Formula
C27H31NO5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=NC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C27H31NO5/c1-25-11-9-19(30)13-16(25)3-8-20-21-10-12-27(33,26(21,2)14-22(31)24(20)25)23(32)15-28-17-4-6-18(29)7-5-17/h4-7,13,15,20-21,24,29,33H,3,8-12,14H2,1-2H3/t20-,21-,24+,25-,26-,27-/m0/s1
InChIKey
WVQVYUWBNLSWFU-URLWQKQBSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-[2-(4-hydroxyphenyl)iminoacetyl]-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.2202 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.22748 206.2
[M+Na]+ 472.20942 211.5
[M-H]- 448.21292 212.2
[M+NH4]+ 467.25402 224.1
[M+K]+ 488.18336 205.5
[M+H-H2O]+ 432.21746 198.2
[M+HCOO]- 494.21840 215.1
[M+CH3COO]- 508.23405 213.2
[M+Na-2H]- 470.19487 205.9
[M]+ 449.21965 201.4
[M]- 449.22075 201.4
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.