CID 137700114

5f-edmb-pinaca

Structural Information

Molecular Formula
C21H30FN3O3
SMILES
CCOC(=O)[C@H](C(C)(C)C)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
InChI
InChI=1S/C21H30FN3O3/c1-5-28-20(27)18(21(2,3)4)23-19(26)17-15-11-7-8-12-16(15)25(24-17)14-10-6-9-13-22/h7-8,11-12,18H,5-6,9-10,13-14H2,1-4H3,(H,23,26)/t18-/m1/s1
InChIKey
VDEACSPMBSUVRD-GOSISDBHSA-N
Compound name
ethyl (2S)-2-[[1-(5-fluoropentyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

391.2271 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.234376 198.4
[M+Na]+ 414.216318 203.7
[M-H]- 390.219824 198.6
[M+NH4]+ 409.260923 209.9
[M+K]+ 430.190258 200.2
[M+H-H2O]+ 374.224360 189.1
[M+HCOO]- 436.225301 214.7
[M+CH3COO]- 450.240951 224.8
[M+Na-2H]- 412.201766 198.0
[M]+ 391.22655142 203.7
[M]- 391.22764858 203.7
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

patents stripe