CID 102149

1635-20-7

Structural Information

Molecular Formula
C22H36O4
SMILES
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3[C@@H](C[C@@]2([C@]1(C(=O)C)O)C)O)C)O
InChI
InChI=1S/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+/m1/s1
InChIKey
OACVNSOUPWYEBL-JZOCASSUSA-N
Compound name
1-[(3S,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.26135 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.26863 190.8
[M+Na]+ 387.25057 195.6
[M-H]- 363.25407 191.0
[M+NH4]+ 382.29517 212.2
[M+K]+ 403.22451 189.9
[M+H-H2O]+ 347.25861 186.8
[M+HCOO]- 409.25955 193.9
[M+CH3COO]- 423.27520 214.1
[M+Na-2H]- 385.23602 188.4
[M]+ 364.26080 183.3
[M]- 364.26190 183.3
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.