CID 171390149

Tg5m8gtx6k

Structural Information

Molecular Formula
C20H32O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4[C@@]3(CC=C(C4)O)C
InChI
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,13,15-17,21-22H,4-5,7-12H2,1-3H3/t13?,15-,16+,17+,18+,19+,20+/m1/s1
InChIKey
IPAIOKHTSWGHQB-SRVJTCQVSA-N
Compound name
(8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 177.8
[M+Na]+ 327.22945 183.6
[M-H]- 303.23295 179.8
[M+NH4]+ 322.27405 202.3
[M+K]+ 343.20339 177.2
[M+H-H2O]+ 287.23749 172.1
[M+HCOO]- 349.23843 185.4
[M+CH3COO]- 363.25408 186.5
[M+Na-2H]- 325.21490 178.8
[M]+ 304.23968 170.2
[M]- 304.24078 170.2
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.