CID 119026010

Ma-chminaca

Structural Information

Molecular Formula
C21H29N3O3
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C21H29N3O3/c1-14(2)18(21(26)27-3)22-20(25)19-16-11-7-8-12-17(16)24(23-19)13-15-9-5-4-6-10-15/h7-8,11-12,14-15,18H,4-6,9-10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKey
CRGGXDSTBHQLKJ-SFHVURJKSA-N
Compound name
methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

371.2209 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.228176 191.0
[M+Na]+ 394.210118 193.6
[M-H]- 370.213624 194.8
[M+NH4]+ 389.254723 202.2
[M+K]+ 410.184058 190.6
[M+H-H2O]+ 354.218160 181.4
[M+HCOO]- 416.219101 206.0
[M+CH3COO]- 430.234751 220.5
[M+Na-2H]- 392.195566 188.5
[M]+ 371.22035142 190.5
[M]- 371.22144858 190.5
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