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]+ 401.26863 198.4
[M+Na]+ 423.25057 204.0
[M-H]- 399.25407 202.7
[M+NH4]+ 418.29517 220.1
[M+K]+ 439.22451 199.8
[M+H-H2O]+ 383.25861 192.4
[M+HCOO]- 445.25955 207.2
[M+CH3COO]- 459.27520 226.7
[M+Na-2H]- 421.23602 196.8
[M]+ 400.26080 198.0
[M]- 400.26190 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.