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

0
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

No patent data available for this compound.