CID 44145625

72379-59-0

Structural Information

Molecular Formula
C49H29N3O19S4
SMILES
C1C2=C(C3=CC=CC=C3C(=C2C4=C(C1=O)C5=C(N4)C6=C(C=C7C=C(C=CC7=C6)OS(=O)(=O)O)C8=C5C9=C(N8)C1=CC2=C(CC(=O)C(=C2C=C1C=C9)NC(=O)C1=CC=CC=C1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C49H29N3O19S4/c53-35-19-34-39(48(71-75(65,66)67)27-9-5-4-8-26(27)47(34)70-74(62,63)64)46-40(35)41-38-28-13-11-23-16-31-30(37(69-73(59,60)61)20-36(54)43(31)52-49(55)21-6-2-1-3-7-21)18-29(23)42(28)50-44(38)33-17-24-14-25(68-72(56,57)58)12-10-22(24)15-32(33)45(41)51-46/h1-18,50-51H,19-20H2,(H,52,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)
InChIKey
LHJXVHPWRQJRRQ-UHFFFAOYSA-N
Compound name
(9-benzamido-10,43-dioxo-12,33,40-trisulfooxy-17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1(29),2(18),3(16),4,6,8,12,14,19(28),20,22,24,26,31(44),32,34,36,38,40-nonadecaen-23-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1091.0278 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1092.0351 300.7
[M+Na]+ 1114.0170 317.3
[M-H]- 1090.0205 306.3
[M+NH4]+ 1109.0616 308.7
[M+K]+ 1129.9910 305.8
[M+H-H2O]+ 1074.0251 292.3
[M+HCOO]- 1136.0260 308.8
[M+CH3COO]- 1150.0417 310.3
[M+Na-2H]- 1112.0025 304.7
[M]+ 1091.0273 341.3
[M]- 1091.0283 341.3
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.