CID 216967

Melinacidin iv

Structural Information

Molecular Formula
C30H28N6O8S4
SMILES
CN1C(=O)C23C(C4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67C(C89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C)O)O
InChI
InChI=1S/C30H28N6O8S4/c1-33-23(43)29-17(39)27(13-7-3-5-9-15(13)31-19(27)35(29)21(41)25(33,11-37)45-47-29)28-14-8-4-6-10-16(14)32-20(28)36-22(42)26(12-38)34(2)24(44)30(36,18(28)40)48-46-26/h3-10,17-20,31-32,37-40H,11-12H2,1-2H3
InChIKey
VGJIEAUSEFTEPX-UHFFFAOYSA-N
Compound name
2-hydroxy-3-[2-hydroxy-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]-14-(hydroxymethyl)-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
1
Annotation Hits

0
References

11
Patents

728.08514 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.09242 264.1
[M+Na]+ 751.07436 268.7
[M+NH4]+ 746.11896 265.6
[M+K]+ 767.04830 271.5
[M-H]- 727.07786 262.1
[M+Na-2H]- 749.05981 267.5
[M]+ 728.08459 264.4
[M]- 728.08569 264.4
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