CID 56841851

3599-20-0

Structural Information

Molecular Formula
C38H16Cl2N2O14S4
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C3C1=CC5=C4N=C6C(=C(C7=NC8=C(C=C9C=CC1=C2C9=C8C=CC2=C(C=C1S(=O)(=O)O)S(=O)(=O)O)OC7=C6Cl)Cl)O5
InChI
InChI=1S/C38H16Cl2N2O14S4/c39-31-36-38(56-22-10-14-2-4-16-24(58(46,47)48)12-26(60(52,53)54)18-6-8-20(34(22)42-36)28(14)30(16)18)32(40)35-37(31)55-21-9-13-1-3-15-23(57(43,44)45)11-25(59(49,50)51)17-5-7-19(33(21)41-35)27(13)29(15)17/h1-12H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
JTQQPFUTHWTDFZ-UHFFFAOYSA-N
Compound name
5,24-dichloro-7,26-dioxa-3,22-diazaundecacyclo[30.6.2.210,13.02,27.04,25.06,23.08,21.011,20.012,17.029,39.036,40]dotetraconta-1(39),2(27),3,5,8(21),9,11(20),12,14,16,18,22,24,28,30,32(40),33,35,37,41-icosaene-14,16,33,35-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.88617 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.89345 243.8
[M+Na]+ 944.87539 259.1
[M-H]- 920.87889 246.9
[M+NH4]+ 939.91999 251.4
[M+K]+ 960.84933 245.2
[M+H-H2O]+ 904.88343 242.5
[M+HCOO]- 966.88437 253.0
[M+CH3COO]- 980.90002 256.0
[M+Na-2H]- 942.86084 254.5
[M]+ 921.88562 283.4
[M]- 921.88672 283.4
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.