CID 656989

Sp4160

Structural Information

Molecular Formula
C33H42Cl2N8O4
SMILES
CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)C2=CC(=NN2C)C3=C(C(=C(C=C3)OCC4=CC=C(C=C4)NC(=O)C)Cl)Cl)N=C(N)N
InChI
InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
InChIKey
VCXMTWSYQSVWRK-AREMUKBSSA-N
Compound name
(2R)-N-[2-[4-[5-[4-[(4-acetamidophenyl)methoxy]-2,3-dichlorophenyl]-2-methylpyrazol-3-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

684.2706 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.27788 260.6
[M+Na]+ 707.25982 259.9
[M-H]- 683.26332 268.8
[M+NH4]+ 702.30442 257.5
[M+K]+ 723.23376 256.0
[M+H-H2O]+ 667.26786 249.3
[M+HCOO]- 729.26880 265.8
[M+CH3COO]- 743.28445 288.3
[M+Na-2H]- 705.24527 250.5
[M]+ 684.27005 262.5
[M]- 684.27115 262.5
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