CID 24823649

Gs-9256

Structural Information

Molecular Formula
C46H56ClF2N6O8PS
SMILES
CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3Cl)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6CCCCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)P(=O)(CC8=C(C=CC=C8F)F)O
InChI
InChI=1S/C46H56ClF2N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(47)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(48)15-11-16-33(31)49)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h11,15-16,18-19,21,25-29,34,37H,4-10,12-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/t27-,29-,34+,37+,46+/m1/s1
InChIKey
RFGUWOCFYCYEDM-ZOMNBDOOSA-N
Compound name
[(1S,4S,6R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

337
Patents

956.32745 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.33473 270.8
[M+Na]+ 979.31667 285.3
[M-H]- 955.32017 270.8
[M+NH4]+ 974.36127 274.7
[M+K]+ 995.29061 270.5
[M+H-H2O]+ 939.32471 243.5
[M+HCOO]- 1001.3257 275.5
[M+CH3COO]- 1015.3413 278.2
[M+Na-2H]- 977.30212 274.8
[M]+ 956.32690 291.6
[M]- 956.32800 291.6
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