CID 9579339

Benzenesulfonic acid, 4-methyl-, [(4ar,6z,10s)-3-bromo-2-(5-hexenyloxy)-4a,5,9,10,11,12-hexahydro-10-(hydroxymethyl)-11-[3-(methylthio)propyl]-6h-benzofuro[3a,3,2-ef][2]benzazepin-6-ylidene]hydrazide

Structural Information

Molecular Formula
C33H42BrN3O5S2
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)OCCCCC=C)CCCSC)CO)C=C2
InChI
InChI=1S/C33H42BrN3O5S2/c1-4-5-6-7-16-41-28-18-24-21-37(15-8-17-43-3)26(22-38)20-33-14-13-25(19-29(33)42-32(30(24)33)31(28)34)35-36-44(39,40)27-11-9-23(2)10-12-27/h4,9-14,18,26,29,36,38H,1,5-8,15-17,19-22H2,2-3H3/b35-25+/t26-,29+,33?/m0/s1
InChIKey
WWQMKDPAFSLGQW-FLSJAYFESA-N
Compound name
N-[(Z)-[(3S,12R)-9-bromo-8-hex-5-enoxy-3-(hydroxymethyl)-4-(3-methylsulfanylpropyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ylidene]amino]-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.1749 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.18218 247.9
[M+Na]+ 726.16412 251.3
[M-H]- 702.16762 255.5
[M+NH4]+ 721.20872 254.0
[M+K]+ 742.13806 243.6
[M+H-H2O]+ 686.17216 246.2
[M+HCOO]- 748.17310 248.9
[M+CH3COO]- 762.18875 268.5
[M+Na-2H]- 724.14957 249.8
[M]+ 703.17435 269.1
[M]- 703.17545 269.1
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.