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]+ 305.247506 177.8
[M+Na]+ 327.229448 183.6
[M-H]- 303.232954 179.8
[M+NH4]+ 322.274053 202.3
[M+K]+ 343.203388 177.2
[M+H-H2O]+ 287.237490 172.1
[M+HCOO]- 349.238431 185.4
[M+CH3COO]- 363.254081 186.5
[M+Na-2H]- 325.214896 178.8
[M]+ 304.23968142 170.2
[M]- 304.24077858 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.