CID 9579340

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

Structural Information

Molecular Formula
C37H52BrN3O6S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C[C@@H]3C4(C[C@H](N(CC5=CC(=C(C(=C54)O3)Br)OCCCC6CCCC6)CCCSC)CO)[C@@H](C2)SCCO
InChI
InChI=1S/C37H52BrN3O6S3/c1-25-10-12-30(13-11-25)50(44,45)40-39-28-20-32-37(33(21-28)49-18-15-42)22-29(24-43)41(14-6-17-48-2)23-27-19-31(35(38)36(47-32)34(27)37)46-16-5-9-26-7-3-4-8-26/h10-13,19,26,29,32-33,40,42-43H,3-9,14-18,20-24H2,1-2H3/b39-28-/t29-,32+,33+,37?/m0/s1
InChIKey
BNAOVUOHPIKHMU-OKCFXZFWSA-N
Compound name
N-[(Z)-[(3S,12R,16R)-9-bromo-8-(3-cyclopentylpropoxy)-16-(2-hydroxyethylsulfanyl)-3-(hydroxymethyl)-4-(3-methylsulfanylpropyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-14-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.22015 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.22743 258.1
[M+Na]+ 832.20937 257.9
[M-H]- 808.21287 264.7
[M+NH4]+ 827.25397 261.4
[M+K]+ 848.18331 251.1
[M+H-H2O]+ 792.21741 259.5
[M+HCOO]- 854.21835 251.7
[M+CH3COO]- 868.23400 259.5
[M+Na-2H]- 830.19482 259.5
[M]+ 809.21960 276.1
[M]- 809.22070 276.1
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.