CID 9579345

N-[(z)-[bromo-hex-5-enoxy-(hydroxymethyl)[?]ylidene]amino]-4-methyl-benzenesulfonamide

Structural Information

Molecular Formula
C29H34BrN3O5S
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)OCCCCC=C)CO)C=C2
InChI
InChI=1S/C29H34BrN3O5S/c1-3-4-5-6-13-37-24-14-20-17-31-22(18-34)16-29-12-11-21(15-25(29)38-28(26(20)29)27(24)30)32-33-39(35,36)23-9-7-19(2)8-10-23/h3,7-12,14,22,25,31,33-34H,1,4-6,13,15-18H2,2H3/b32-21+/t22-,25+,29?/m0/s1
InChIKey
IUUXZAYJVVZTCD-MSDBHFRSSA-N
Compound name
N-[(Z)-[(3S,12R)-9-bromo-8-hex-5-enoxy-3-(hydroxymethyl)-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

615.14026 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.14754 235.2
[M+Na]+ 638.12948 240.0
[M-H]- 614.13298 243.5
[M+NH4]+ 633.17408 243.8
[M+K]+ 654.10342 232.4
[M+H-H2O]+ 598.13752 233.3
[M+HCOO]- 660.13846 240.6
[M+CH3COO]- 674.15411 253.5
[M+Na-2H]- 636.11493 237.7
[M]+ 615.13971 253.1
[M]- 615.14081 253.1
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.