CID 157801

Leptosin i

Structural Information

Molecular Formula
C32H32N6O7S4
SMILES
CC(C)C12C(=O)N3C4C5(C(C3(C(=O)N1C)SSSS2)OC67C(C58C(N6C(=O)C(N(C7=O)C)CO)NC9=CC=CC=C89)O)C1=CC=CC=C1N4
InChI
InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3
InChIKey
PZFMMBJJDMZAIP-UHFFFAOYSA-N
Compound name
37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

740.1215 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.12878 317.0
[M+Na]+ 763.11072 317.1
[M+NH4]+ 758.15532 317.1
[M+K]+ 779.08466 317.5
[M-H]- 739.11422 317.0
[M+Na-2H]- 761.09617 317.6
[M]+ 740.12095 317.0
[M]- 740.12205 317.0
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