CID 9579349

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

Structural Information

Molecular Formula
C40H39BrN4O8S2
SMILES
C1CC1COC2=C(C3=C4C(=C2)CN([C@@H](CC45[C@H](O3)C/C(=N/NS(=O)(=O)C6=CC=C(C=C6)[N+](=O)[O-])/C[C@H]5SCC7=CC=CC=C7)CO)C(=O)C8=CC=CC=C8)Br
InChI
InChI=1S/C40H39BrN4O8S2/c41-37-33(52-23-25-11-12-25)17-28-21-44(39(47)27-9-5-2-6-10-27)31(22-46)20-40-34(53-38(37)36(28)40)18-29(19-35(40)54-24-26-7-3-1-4-8-26)42-43-55(50,51)32-15-13-30(14-16-32)45(48)49/h1-10,13-17,25,31,34-35,43,46H,11-12,18-24H2/b42-29-/t31-,34+,35+,40?/m0/s1
InChIKey
RMDNDEIRNOHIIB-LXWJCHHGSA-N
Compound name
N-[(Z)-[(3S,12R,16R)-4-benzoyl-16-benzylsulfanyl-9-bromo-8-(cyclopropylmethoxy)-3-(hydroxymethyl)-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

846.1393 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.14658 249.0
[M+Na]+ 869.12852 247.1
[M-H]- 845.13202 261.7
[M+NH4]+ 864.17312 243.7
[M+K]+ 885.10246 241.7
[M+H-H2O]+ 829.13656 251.4
[M+HCOO]- 891.13750 249.3
[M+CH3COO]- 905.15315 279.9
[M+Na-2H]- 867.11397 256.5
[M]+ 846.13875 265.2
[M]- 846.13985 265.2
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.