CID 121494125

Amb-chmica

Structural Information

Molecular Formula
C22H30N2O3
SMILES
CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3
InChI
InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)
InChIKey
ROWZIXRLVUOMCJ-UHFFFAOYSA-N
Compound name
methyl 2-[[1-(cyclohexylmethyl)indole-3-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

370.22565 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.23293 191.9
[M+Na]+ 393.21487 194.2
[M-H]- 369.21837 196.9
[M+NH4]+ 388.25947 204.6
[M+K]+ 409.18881 191.0
[M+H-H2O]+ 353.22291 183.1
[M+HCOO]- 415.22385 207.8
[M+CH3COO]- 429.23950 220.8
[M+Na-2H]- 391.20032 188.8
[M]+ 370.22510 191.2
[M]- 370.22620 191.2
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