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]+ 392.23438 198.4
[M+Na]+ 414.21632 203.7
[M-H]- 390.21982 198.6
[M+NH4]+ 409.26092 209.9
[M+K]+ 430.19026 200.2
[M+H-H2O]+ 374.22436 189.1
[M+HCOO]- 436.22530 214.7
[M+CH3COO]- 450.24095 224.8
[M+Na-2H]- 412.20177 198.0
[M]+ 391.22655 203.7
[M]- 391.22765 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