CID 149316

2-((4h-cyclopenta(def)phenanthren-1-ylmethyl)amino)-2-methyl-1,3-propanediol methanesulfonate

Structural Information

Molecular Formula
C20H21NO2
SMILES
CC(CO)(CO)NCC1=C2C=CC3=C4C2=C(CC4=CC=C3)C=C1
InChI
InChI=1S/C20H21NO2/c1-20(11-22,12-23)21-10-16-6-5-15-9-14-4-2-3-13-7-8-17(16)19(15)18(13)14/h2-8,21-23H,9-12H2,1H3
InChIKey
KVWFUWWEHUZGKJ-UHFFFAOYSA-N
Compound name
2-methyl-2-(4-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenylmethylamino)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

307.15723 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16451 173.5
[M+Na]+ 330.14645 181.0
[M-H]- 306.14995 176.1
[M+NH4]+ 325.19105 192.4
[M+K]+ 346.12039 174.9
[M+H-H2O]+ 290.15449 167.5
[M+HCOO]- 352.15543 191.2
[M+CH3COO]- 366.17108 184.1
[M+Na-2H]- 328.13190 181.6
[M]+ 307.15668 177.2
[M]- 307.15778 177.2
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

patents stripe