CID 198120

32164-16-2

Structural Information

Molecular Formula
C30H28N6O6S4
SMILES
CC12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)C)C)O
InChI
InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3
InChIKey
IMGTYEJTVRXGLW-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(2-hydroxy-14,18-dimethyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl)-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

696.09534 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.10262 247.1
[M+Na]+ 719.08456 255.8
[M-H]- 695.08806 242.0
[M+NH4]+ 714.12916 249.6
[M+K]+ 735.05850 252.6
[M+H-H2O]+ 679.09260 243.2
[M+HCOO]- 741.09354 251.1
[M+CH3COO]- 755.10919 253.9
[M+Na-2H]- 717.07001 238.4
[M]+ 696.09479 263.1
[M]- 696.09589 263.1
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.