CID 214927

Vat solubilized gray s

Structural Information

Molecular Formula
C45H23N3O16S4
SMILES
C1C(=CC=C2C1=CC3=CC=C4C5=C(C(=CC6=C7C=C(C8=C9C7=C(C=C65)N=CC9=C1C(=CC5=CC6=CC=CC=C6C6=NC8C1=C56)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)N=C4C3=C2)OS(=O)(=O)O
InChI
InChI=1S/C45H23N3O16S4/c49-65(50,51)61-23-7-5-18-12-26-20(9-21(18)11-23)6-8-25-36-28-14-31-37-29(27(28)15-34(64-68(58,59)60)44(36)47-42(25)26)16-33(63-67(55,56)57)40-39(37)30(17-46-31)38-32(62-66(52,53)54)13-22-10-19-3-1-2-4-24(19)43-35(22)41(38)45(40)48-43/h1-10,12-17,45H,11H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
QEBVCYXAJIADRR-UHFFFAOYSA-N
Compound name
(4,13,29-trisulfooxy-6,25,48-triazatridecacyclo[25.18.2.139,42.02,22.05,21.07,20.08,17.010,15.024,46.028,41.031,40.033,38.043,47]octatetraconta-1,3,5(21),6,8,10,12,15,17,19,22,24(46),25,27,29,31,33,35,37,39(48),40,43(47),44-tricosaen-44-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.9961 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.00338 284.9
[M+Na]+ 1011.9853 294.3
[M+NH4]+ 1007.0299 289.9
[M+K]+ 1027.9593 295.9
[M-H]- 987.98882 288.3
[M+Na-2H]- 1009.9708 300.4
[M]+ 988.99555 288.9
[M]- 988.99665 288.9
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.