CID 11977989

Amg-222

Structural Information

Molecular Formula
C32H39N9O3
SMILES
C[C@@H](CC1(C2=C(CCC3=C1C=CC(=C3)C(=O)N(C)C)C=C(C=C2)C(=O)N(C)C)C4=NNN=N4)NCC(=O)N5CCC[C@H]5C#N
InChI
InChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/t20-,25-/m0/s1
InChIKey
NVSWJKWHLUTHLP-CPJSRVTESA-N
Compound name
2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

544
Patents

597.31757 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.32485 239.7
[M+Na]+ 620.30679 242.5
[M-H]- 596.31029 243.9
[M+NH4]+ 615.35139 240.8
[M+K]+ 636.28073 239.8
[M+H-H2O]+ 580.31483 219.7
[M+HCOO]- 642.31577 246.0
[M+CH3COO]- 656.33142 240.9
[M+Na-2H]- 618.29224 233.6
[M]+ 597.31702 232.1
[M]- 597.31812 232.2
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