CID 101673079

Leptosin c

Structural Information

Molecular Formula
C32H32N6O7S4
SMILES
CC(C)[C@]12C(=O)N3C4[C@]([C@H](C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@]67[C@@H](C89C(=O)N([C@](C(=O)N8[C@@H]6NC1=CC=CC=C71)(SS9)CO)C)O
InChI
InChI=1S/C32H32N6O7S4/c1-14(2)30-26(45)38-22-29(16-10-6-8-12-18(16)34-22,20(41)32(38,49-47-30)25(44)36(30)4)28-15-9-5-7-11-17(15)33-21(28)37-23(42)27(13-39)35(3)24(43)31(37,19(28)40)48-46-27/h5-12,14,19-22,33-34,39-41H,13H2,1-4H3/t19-,20+,21-,22?,27-,28+,29+,30-,31?,32?/m0/s1
InChIKey
QCRXJIVWNFOEFZ-JBAUBXDASA-N
Compound name
(2S,3S,11S,14S)-2-hydroxy-14-(hydroxymethyl)-3-[(2R,3S,14S)-2-hydroxy-18-methyl-13,17-dioxo-14-propan-2-yl-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
1
Annotation Hits

2
References

0
Patents

740.1215 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.12878 251.9
[M+Na]+ 763.11072 260.4
[M-H]- 739.11422 247.0
[M+NH4]+ 758.15532 254.5
[M+K]+ 779.08466 257.2
[M+H-H2O]+ 723.11876 247.8
[M+HCOO]- 785.11970 255.8
[M+CH3COO]- 799.13535 258.6
[M+Na-2H]- 761.09617 243.8
[M]+ 740.12095 269.3
[M]- 740.12205 269.3
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

No patent data available for this compound.