CID 122197547

Chembl3707372

Structural Information

Molecular Formula
C42H58F2N6O9S
SMILES
CC[C@@H]1[C@@H]2CN([C@@H]1C(=O)N[C@@]3(C[C@H]3C(C)C)C(=O)NS(=O)(=O)C4(CC4)C)C(=O)[C@@H](NC(=O)O[C@@H]5C[C@H]5CCCCC(C6=NC7=C(C=C(C=C7)OC)N=C6O2)(F)F)C(C)(C)C
InChI
InChI=1S/C42H58F2N6O9S/c1-9-25-30-21-50(31(25)34(51)48-41(20-26(41)22(2)3)37(53)49-60(55,56)40(7)16-17-40)36(52)33(39(4,5)6)47-38(54)59-29-18-23(29)12-10-11-15-42(43,44)32-35(58-30)46-28-19-24(57-8)13-14-27(28)45-32/h13-14,19,22-23,25-26,29-31,33H,9-12,15-18,20-21H2,1-8H3,(H,47,54)(H,48,51)(H,49,53)/t23-,25-,26+,29-,30+,31+,33-,41-/m1/s1
InChIKey
MKDALIOACIEUJM-XCFCBFDASA-N
Compound name
(1R,18R,20R,24S,27S,28S)-24-tert-butyl-28-ethyl-13,13-difluoro-7-methoxy-N-[(1R,2S)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-propan-2-ylcyclopropyl]-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

860.3954 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.40268 253.5
[M+Na]+ 883.38462 263.7
[M-H]- 859.38812 251.8
[M+NH4]+ 878.42922 255.6
[M+K]+ 899.35856 247.0
[M+H-H2O]+ 843.39266 234.1
[M+HCOO]- 905.39360 257.0
[M+CH3COO]- 919.40925 259.7
[M+Na-2H]- 881.37007 264.6
[M]+ 860.39485 266.3
[M]- 860.39595 266.3
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

No patent data available for this compound.