CID 161591

Chaetocin

Structural Information

Molecular Formula
C30H28N6O6S4
SMILES
CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C
InChI
InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3
InChIKey
PZPPOCZWRGNKIR-UHFFFAOYSA-N
Compound name
14-(hydroxymethyl)-3-[14-(hydroxymethyl)-18-methyl-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]-18-methyl-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
2
Annotation Hits

105
References

806
Patents

696.09534 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.10262 245.4
[M+Na]+ 719.08456 253.7
[M-H]- 695.08806 240.0
[M+NH4]+ 714.12916 247.7
[M+K]+ 735.05850 251.1
[M+H-H2O]+ 679.09260 241.0
[M+HCOO]- 741.09354 249.2
[M+CH3COO]- 755.10919 252.1
[M+Na-2H]- 717.07001 236.2
[M]+ 696.09479 260.9
[M]- 696.09589 260.9
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