CID 58907

Rec 5-0022

Structural Information

Molecular Formula
C28H36O5
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)OC(=O)C5=CC=CC=C5C(=O)O
InChI
InChI=1S/C28H36O5/c1-26-13-10-18(33-25(31)20-7-5-4-6-19(20)24(29)30)16-17(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,3)32/h4-8,18,21-23,32H,9-16H2,1-3H3,(H,29,30)/t18-,21+,22-,23-,26-,27-,28-/m0/s1
InChIKey
WANSFCJAURDNJR-DMDZBCNISA-N
Compound name
2-[[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2563 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.26358 212.5
[M+Na]+ 475.24552 216.0
[M-H]- 451.24902 216.7
[M+NH4]+ 470.29012 229.8
[M+K]+ 491.21946 210.6
[M+H-H2O]+ 435.25356 204.7
[M+HCOO]- 497.25450 217.2
[M+CH3COO]- 511.27015 218.2
[M+Na-2H]- 473.23097 209.6
[M]+ 452.25575 207.1
[M]- 452.25685 207.1
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.