CID 16131227

56207-93-3

Structural Information

Molecular Formula
C76H78N12O16S4
SMILES
CC(CC1=C(C=CC(=C1)OC)OC)NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=C7C=C(C=CC7=C(N6)N=C8C9=C(C=CC(=C9)S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC)C(=N8)N=C3N4)S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC)C1=C5C=CC=C1S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC
InChI
InChI=1S/C76H78N12O16S4/c1-41(30-45-34-49(97-5)16-26-63(45)101-9)85-105(89,90)53-20-23-56-60(38-53)73-78-69(56)77-72-59-14-13-15-67(108(95,96)88-44(4)33-48-37-52(100-8)19-29-66(48)104-12)68(59)76(83-72)84-75-62-40-55(107(93,94)87-43(3)32-47-36-51(99-7)18-28-65(47)103-11)22-25-58(62)71(82-75)81-74-61-39-54(21-24-57(61)70(79-73)80-74)106(91,92)86-42(2)31-46-35-50(98-6)17-27-64(46)102-10/h13-29,34-44,85-88H,30-33H2,1-12H3,(H2,77,78,79,80,81,82,83,84)
InChIKey
VHIVKOITPIWYMS-UHFFFAOYSA-N
Compound name
5-N,16-N,25-N,34-N-tetrakis[1-(2,5-dimethoxyphenyl)propan-2-yl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,16,25,34-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1542.4541 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1543.4614 351.4
[M+Na]+ 1565.4433 362.9
[M+NH4]+ 1560.4879 358.8
[M+K]+ 1581.4173 359.0
[M-H]- 1541.4468 358.2
[M+Na-2H]- 1563.4288 364.4
[M]+ 1542.4536 358.7
[M]- 1542.4546 358.7
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.