CID 156295589

Mk-1084

Structural Information

Molecular Formula
C32H31ClF2N6O4
SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N3C4=C(C=CN=C4C(C)C)OCCOC5=C(C=CC(=C5C6=C(C=C2C3=N6)Cl)F)F
InChI
InChI=1S/C32H31ClF2N6O4/c1-6-24(42)39-14-18(5)40(15-17(39)4)30-19-13-20(33)27-25-21(34)7-8-22(35)29(25)45-12-11-44-23-9-10-36-26(16(2)3)28(23)41(31(19)37-27)32(43)38-30/h6-10,13,16-18H,1,11-12,14-15H2,2-5H3/t17-,18+/m1/s1
InChIKey
BBIVCWWQPMOKAC-MSOLQXFVSA-N
Compound name
19-chloro-22-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-13,16-difluoro-3-propan-2-yl-8,11-dioxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2(7),3,5,12,14,16,18,20,22,25-decaen-24-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

636.20636 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.21364 263.3
[M+Na]+ 659.19558 272.5
[M-H]- 635.19908 260.1
[M+NH4]+ 654.24018 256.4
[M+K]+ 675.16952 265.9
[M+H-H2O]+ 619.20362 249.1
[M+HCOO]- 681.20456 254.1
[M+CH3COO]- 695.22021 263.3
[M+Na-2H]- 657.18103 256.5
[M]+ 636.20581 264.2
[M]- 636.20691 264.2
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