CID 484410

Totara-8,11,13-trien-13-yl trifluoromethanesulfonate

Structural Information

Molecular Formula
C21H29F3O3S
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C21H29F3O3S/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)27-28(25,26)21(22,23)24/h11-13,18H,6-10H2,1-5H3/t18-,20+/m0/s1
InChIKey
SDOWSARMCPYTRO-AZUAARDMSA-N
Compound name
[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.17896 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18624 193.9
[M+Na]+ 441.16818 200.7
[M-H]- 417.17168 193.6
[M+NH4]+ 436.21278 210.8
[M+K]+ 457.14212 196.6
[M+H-H2O]+ 401.17622 186.2
[M+HCOO]- 463.17716 196.5
[M+CH3COO]- 477.19281 225.0
[M+Na-2H]- 439.15363 196.3
[M]+ 418.17841 192.7
[M]- 418.17951 192.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.