CID 56843699

72379-60-3

Structural Information

Molecular Formula
C56H27N3O20S4
SMILES
C1=CC=C2C(=C1)C(=C3C=CC4=C(C3=C2OS(=O)(=O)O)NC5=C6C(=C7C(=C45)C8=C9C1=C(C2=C(C3=CC=CC=C3C(=C2C=C1)OS(=O)(=O)O)OS(=O)(=O)O)NC9=C1C(=C8N7)C(=O)C2=CC=CC=C2C1=O)C(=O)C1=CC=CC=C1C6=O)OS(=O)(=O)O
InChI
InChI=1S/C56H27N3O20S4/c60-49-21-9-1-3-11-23(21)51(62)41-39(49)45-33(29-17-19-31-35(43(29)57-45)55(78-82(70,71)72)27-15-7-5-13-25(27)53(31)76-80(64,65)66)37-38-34-30-18-20-32-36(56(79-83(73,74)75)28-16-8-6-14-26(28)54(32)77-81(67,68)69)44(30)58-46(34)40-42(48(38)59-47(37)41)52(63)24-12-4-2-10-22(24)50(40)61/h1-20,57-59H,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)
InChIKey
ISRIVGOUYUNXSR-UHFFFAOYSA-N
Compound name
(21,28,34,41-tetraoxo-8,47,54-trisulfooxy-18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7,9,11,13,15,19,22,24,26,29,32,35,37,39,42,45(58),46,48,50,52,54,56-hexacosaen-15-yl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1189.0071 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.0144 308.4
[M+Na]+ 1211.9963 326.5
[M-H]- 1187.9998 314.7
[M+NH4]+ 1207.0409 316.9
[M+K]+ 1227.9703 315.3
[M+H-H2O]+ 1172.0044 303.6
[M+HCOO]- 1234.0053 316.9
[M+CH3COO]- 1248.0210 317.9
[M+Na-2H]- 1209.9818 306.9
[M]+ 1189.0066 348.8
[M]- 1189.0076 348.8
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.