CID 16129923

Nsc694546

Structural Information

Molecular Formula
C54H44N6O12S6
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4SSC5=CC=CC=C5C(=O)NC6=CC=C(C=C6)S(=O)(=O)C7=CC=C(C=C7)NS(=O)(=O)C8=CC=C(C=C8)NC(=O)C
InChI
InChI=1S/C54H44N6O12S6/c1-35(61)55-37-15-31-47(32-16-37)77(69,70)59-41-19-27-45(28-20-41)75(65,66)43-23-11-39(12-24-43)57-53(63)49-7-3-5-9-51(49)73-74-52-10-6-4-8-50(52)54(64)58-40-13-25-44(26-14-40)76(67,68)46-29-21-42(22-30-46)60-78(71,72)48-33-17-38(18-34-48)56-36(2)62/h3-34,59-60H,1-2H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)
InChIKey
LTIMPLAFYANDHD-UHFFFAOYSA-N
Compound name
N-[4-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]sulfonylphenyl]-2-[[2-[[4-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]sulfonylphenyl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1160.1342 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.1415 304.9
[M+Na]+ 1183.1234 322.0
[M-H]- 1159.1269 315.2
[M+NH4]+ 1178.1680 314.6
[M+K]+ 1199.0974 306.6
[M+H-H2O]+ 1143.1315 291.0
[M+HCOO]- 1205.1324 314.4
[M+CH3COO]- 1219.1481 315.6
[M+Na-2H]- 1181.1089 330.6
[M]+ 1160.1337 361.5
[M]- 1160.1347 361.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe