CID 10099250

Leptosin f

Structural Information

Molecular Formula
C25H24N4O3S4
SMILES
CC(C)[C@]12C(=O)N3[C@@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SSSS2)O)(C5=CC=CC=C5N4)C6=CNC7=CC=CC=C76
InChI
InChI=1S/C25H24N4O3S4/c1-13(2)24-22(32)29-20-23(15-9-5-7-11-18(15)27-20,16-12-26-17-10-6-4-8-14(16)17)19(30)25(29,21(31)28(24)3)34-36-35-33-24/h4-13,19-20,26-27,30H,1-3H3/t19-,20+,23+,24-,25-/m0/s1
InChIKey
NKAKEWJOGYRXPY-MAOFURFTSA-N
Compound name
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-20-methyl-14-propan-2-yl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.0731 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.08038 151.3
[M+Na]+ 579.06232 151.9
[M-H]- 555.06582 150.9
[M+NH4]+ 574.10692 151.6
[M+K]+ 595.03626 151.6
[M+H-H2O]+ 539.07036 149.9
[M+HCOO]- 601.07130 149.9
[M+CH3COO]- 615.08695 149.7
[M+Na-2H]- 577.04777 148.2
[M]+ 556.07255 150.9
[M]- 556.07365 150.9
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

No patent data available for this compound.