CID 9579348

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

Structural Information

Molecular Formula
C37H44BrN3O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C\2/C[C@@H]3C4(C[C@H](NCC5=CC(=C(C(=C54)O3)Br)OCCCOC6=CC=CC=C6)CO)[C@@H](C2)SC7CCCC7
InChI
InChI=1S/C37H44BrN3O6S2/c1-24-12-14-30(15-13-24)49(43,44)41-40-26-19-32-37(33(20-26)48-29-10-5-6-11-29)21-27(23-42)39-22-25-18-31(35(38)36(47-32)34(25)37)46-17-7-16-45-28-8-3-2-4-9-28/h2-4,8-9,12-15,18,27,29,32-33,39,41-42H,5-7,10-11,16-17,19-23H2,1H3/b40-26-/t27-,32+,33+,37?/m0/s1
InChIKey
PEIRGMMPBOHHCO-XXXIIQCWSA-N
Compound name
N-[(Z)-[(3S,12R,16R)-9-bromo-16-cyclopentylsulfanyl-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-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.1855 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.19278 258.5
[M+Na]+ 792.17472 259.6
[M-H]- 768.17822 270.0
[M+NH4]+ 787.21932 262.7
[M+K]+ 808.14866 254.3
[M+H-H2O]+ 752.18276 258.7
[M+HCOO]- 814.18370 257.6
[M+CH3COO]- 828.19935 261.4
[M+Na-2H]- 790.16017 258.8
[M]+ 769.18495 274.7
[M]- 769.18605 274.7
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.