CID 121596705

Pzm21

Structural Information

Molecular Formula
C19H27N3O2S
SMILES
C[C@@H](CC1=CSC=C1)NC(=O)NC[C@H](CC2=CC=C(C=C2)O)N(C)C
InChI
InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
InChIKey
MEDBIJOVZJEMBI-YOEHRIQHSA-N
Compound name
1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

45
Patents

361.1824 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18968 189.3
[M+Na]+ 384.17162 190.9
[M-H]- 360.17512 195.1
[M+NH4]+ 379.21622 202.7
[M+K]+ 400.14556 188.0
[M+H-H2O]+ 344.17966 180.6
[M+HCOO]- 406.18060 206.9
[M+CH3COO]- 420.19625 222.0
[M+Na-2H]- 382.15707 186.3
[M]+ 361.18185 191.0
[M]- 361.18295 191.0
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