CID 101969

1104-99-0

Structural Information

Molecular Formula
C25H36O4
SMILES
CC1=C2C=C(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@]4(C(=O)C)OC(=O)C)C)C)OC
InChI
InChI=1S/C25H36O4/c1-15-13-19-20(23(4)10-7-18(28-6)14-22(15)23)8-11-24(5)21(19)9-12-25(24,16(2)26)29-17(3)27/h14,19-21H,7-13H2,1-6H3/t19-,20+,21+,23-,24+,25+/m1/s1
InChIKey
VFQNBCVPIGXTFD-HYRPPVSQSA-N
Compound name
[(8R,9S,10R,13S,14S,17R)-17-acetyl-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.26135 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.268626 198.4
[M+Na]+ 423.250568 204.0
[M-H]- 399.254074 202.7
[M+NH4]+ 418.295173 220.1
[M+K]+ 439.224508 199.8
[M+H-H2O]+ 383.258610 192.4
[M+HCOO]- 445.259551 207.2
[M+CH3COO]- 459.275201 226.7
[M+Na-2H]- 421.236016 196.8
[M]+ 400.26080142 198.0
[M]- 400.26189858 198.0
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.