CID 9579346

1-naphthalenesulfonic acid, 5-(dimethylamino)-, [(4ar,6z,10s)-3-bromo-4a,5,9,10,11,12-hexahydro-10-(hydroxymethyl)-2-[(3-nitrophenyl)methoxy]-6h-benzofuro[3a,3,2-ef][2]benzazepin-6-ylidene]hydrazide

Structural Information

Molecular Formula
C35H34BrN5O7S
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N/N=C\3/C[C@@H]4C5(C[C@H](NCC6=CC(=C(C(=C65)O4)Br)OCC7=CC(=CC=C7)[N+](=O)[O-])CO)C=C3
InChI
InChI=1S/C35H34BrN5O7S/c1-40(2)28-10-4-9-27-26(28)8-5-11-30(27)49(45,46)39-38-23-12-13-35-17-24(19-42)37-18-22-15-29(33(36)34(32(22)35)48-31(35)16-23)47-20-21-6-3-7-25(14-21)41(43)44/h3-15,24,31,37,39,42H,16-20H2,1-2H3/b38-23+/t24-,31+,35?/m0/s1
InChIKey
DMNOAQPAHPUTFC-QQHDDMPNSA-N
Compound name
N-[(Z)-[(3S,12R)-9-bromo-3-(hydroxymethyl)-8-[(3-nitrophenyl)methoxy]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-14-ylidene]amino]-5-(dimethylamino)naphthalene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.1362 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.14348 257.6
[M+Na]+ 770.12542 257.7
[M-H]- 746.12892 269.3
[M+NH4]+ 765.17002 260.0
[M+K]+ 786.09936 251.5
[M+H-H2O]+ 730.13346 256.9
[M+HCOO]- 792.13440 262.7
[M+CH3COO]- 806.15005 273.4
[M+Na-2H]- 768.11087 265.4
[M]+ 747.13565 273.4
[M]- 747.13675 273.4
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.