CID 153380128

Ms33

Structural Information

Molecular Formula
C64H84F3N11O7S
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCC(=O)NCCN4CCN(CC4)CC5=CC(=CC=C5)C6=CC(=C(C=C6)N7CCN(CC7)C)NC(=O)C8=CNC(=O)C=C8C(F)(F)F)O
InChI
InChI=1S/C64H84F3N11O7S/c1-43-58(86-42-71-43)46-20-18-44(19-21-46)38-70-61(84)54-36-49(79)41-78(54)62(85)59(63(2,3)4)73-56(81)17-12-10-8-6-7-9-11-16-55(80)68-24-25-75-28-30-76(31-29-75)40-45-14-13-15-47(34-45)48-22-23-53(77-32-26-74(5)27-33-77)52(35-48)72-60(83)50-39-69-57(82)37-51(50)64(65,66)67/h13-15,18-23,34-35,37,39,42,49,54,59,79H,6-12,16-17,24-33,36,38,40-41H2,1-5H3,(H,68,80)(H,69,82)(H,70,84)(H,72,83)(H,73,81)/t49-,54+,59-/m1/s1
InChIKey
GLYGYEQLMMPSAW-QWQPEEPRSA-N
Compound name
N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N-[2-[4-[[3-[4-(4-methylpiperazin-1-yl)-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]phenyl]methyl]piperazin-1-yl]ethyl]undecanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1207.6228 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1208.6301 315.6
[M+Na]+ 1230.6120 325.3
[M-H]- 1206.6155 313.4
[M+NH4]+ 1225.6566 318.6
[M+K]+ 1246.5860 310.3
[M+H-H2O]+ 1190.6201 290.2
[M+HCOO]- 1252.6210 318.1
[M+CH3COO]- 1266.6367 319.6
[M+Na-2H]- 1228.5975 328.5
[M]+ 1207.6223 353.1
[M]- 1207.6233 353.1
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