CID 121596640

Mk-6325

Structural Information

Molecular Formula
C42H56N6O9S
SMILES
CC1(CC1)S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C/CCCCC[C@H]4C(=O)N5C[C@@H](C[C@H]5C(=O)N3)OC6=NC7=C(C=CC(=C7)OC)N=C6CCCCC[C@@H]8CCC[C@H]8OC(=O)N4
InChI
InChI=1S/C42H56N6O9S/c1-41(20-21-41)58(53,54)47-39(51)42-24-27(42)14-8-4-3-5-9-16-32-38(50)48-25-29(23-34(48)36(49)46-42)56-37-31(43-30-19-18-28(55-2)22-33(30)44-37)15-10-6-7-12-26-13-11-17-35(26)57-40(52)45-32/h8,14,18-19,22,26-27,29,32,34-35H,3-7,9-13,15-17,20-21,23-25H2,1-2H3,(H,45,52)(H,46,49)(H,47,51)/b14-8+/t26-,27-,29-,32+,34+,35-,42-/m1/s1
InChIKey
BLFKRFGLQFYXDF-WAZRELCSSA-N
Compound name
(3R,20R,24R,28S,34E,36S,38R,41S)-9-methoxy-N-(1-methylcyclopropyl)sulfonyl-26,40,42-trioxo-4,25-dioxa-1,6,13,27,39-pentazaheptacyclo[26.13.1.13,41.05,14.07,12.020,24.036,38]tritetraconta-5,7(12),8,10,13,34-hexaene-38-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

25
Patents

820.38293 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.39021 258.3
[M+Na]+ 843.37215 267.7
[M-H]- 819.37565 252.1
[M+NH4]+ 838.41675 258.4
[M+K]+ 859.34609 250.7
[M+H-H2O]+ 803.38019 231.4
[M+HCOO]- 865.38113 259.7
[M+CH3COO]- 879.39678 262.5
[M+Na-2H]- 841.35760 257.8
[M]+ 820.38238 266.5
[M]- 820.38348 266.5
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