CID 161591

Chaetocin from chaetomium minutum

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

460
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.