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

73
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

literature stripe

Patent stripe

patents stripe