CID 147562879

Ubx1325

Structural Information

Molecular Formula
C53H59ClF3N6O10PS3
SMILES
CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)OP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C53H59ClF3N6O10PS3/c1-35(2)63-36(3)49(52(64)65)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-77(71,72)46-20-21-47(48(33-46)76(69,70)53(55,56)57)58-41(34-75-45-10-5-4-6-11-45)22-25-60-26-23-44(24-27-60)73-74(66,67)68/h4-21,32-33,35,41,44,58-59H,22-31,34H2,1-3H3,(H,64,65)(H2,66,67,68)/t41-/m1/s1
InChIKey
FSZILRQCEAUYPL-VQJSHJPSSA-N
Compound name
5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

1158.2833 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.2906 287.0
[M+Na]+ 1181.2725 303.8
[M-H]- 1157.2760 291.2
[M+NH4]+ 1176.3171 293.9
[M+K]+ 1197.2465 284.0
[M+H-H2O]+ 1141.2806 267.7
[M+HCOO]- 1203.2815 294.3
[M+CH3COO]- 1217.2972 296.5
[M+Na-2H]- 1179.2580 302.5
[M]+ 1158.2828 326.9
[M]- 1158.2838 326.9
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