CID 135318628

Alxn2080

Structural Information

Molecular Formula
C31H31BrN6O3
SMILES
CC1=C(N=C(C=C1)Br)NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)CN4C=C(C5=C4C(=CC(=C5)C6=CN=C(N=C6)C)C)C(=O)C)C
InChI
InChI=1S/C31H31BrN6O3/c1-16-6-7-26(32)35-29(16)36-30(41)24-10-31(5)11-25(31)38(24)27(40)15-37-14-23(18(3)39)22-9-20(8-17(2)28(22)37)21-12-33-19(4)34-13-21/h6-9,12-14,24-25H,10-11,15H2,1-5H3,(H,35,36,41)/t24-,25+,31-/m0/s1
InChIKey
UXNFPLOWFUTNEC-NTWBYJAHSA-N
Compound name
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

614.1641 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.17138 243.0
[M+Na]+ 637.15332 255.1
[M-H]- 613.15682 254.5
[M+NH4]+ 632.19792 246.0
[M+K]+ 653.12726 240.9
[M+H-H2O]+ 597.16136 240.9
[M+HCOO]- 659.16230 254.2
[M+CH3COO]- 673.17795 250.2
[M+Na-2H]- 635.13877 237.9
[M]+ 614.16355 267.3
[M]- 614.16465 267.3
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