CID 9579350

Benzenesulfonic acid, 4-nitro-, [(4ar,6z,8r,10s)-11-benzoyl-3-bromo-4a,5,7,8,9,10,11,12-octahydro-8-[(2-hydroxyethyl)thio]-10-(hydroxymethyl)-2-(3-phenoxypropoxy)-6h-benzofuro[3a,3,2-ef][2]benzazepin-6-ylidene]hydrazide

Structural Information

Molecular Formula
C40H41BrN4O10S2
SMILES
C\1[C@@H]2C3(C[C@H](N(CC4=CC(=C(C(=C43)O2)Br)OCCCOC5=CC=CC=C5)C(=O)C6=CC=CC=C6)CO)[C@@H](C/C1=N\NS(=O)(=O)C7=CC=C(C=C7)[N+](=O)[O-])SCCO
InChI
InChI=1S/C40H41BrN4O10S2/c41-37-33(54-18-7-17-53-31-10-5-2-6-11-31)20-27-24-44(39(48)26-8-3-1-4-9-26)30(25-47)23-40-34(55-38(37)36(27)40)21-28(22-35(40)56-19-16-46)42-43-57(51,52)32-14-12-29(13-15-32)45(49)50/h1-6,8-15,20,30,34-35,43,46-47H,7,16-19,21-25H2/b42-28-/t30-,34+,35+,40?/m0/s1
InChIKey
KXJJKEDHRLYVHE-YGYLIIHMSA-N
Compound name
N-[(Z)-[(3S,12R,16R)-4-benzoyl-9-bromo-16-(2-hydroxyethylsulfanyl)-3-(hydroxymethyl)-8-(3-phenoxypropoxy)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-14-ylidene]amino]-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

880.1448 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.15208 271.6
[M+Na]+ 903.13402 266.7
[M-H]- 879.13752 281.3
[M+NH4]+ 898.17862 267.3
[M+K]+ 919.10796 262.3
[M+H-H2O]+ 863.14206 271.6
[M+HCOO]- 925.14300 270.0
[M+CH3COO]- 939.15865 284.4
[M+Na-2H]- 901.11947 280.5
[M]+ 880.14425 294.2
[M]- 880.14535 294.2
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.