CID 5633

Ulithiacyclamide

Structural Information

Molecular Formula
C32H42N8O6S4
SMILES
CC1C2C(=O)NC(C3=NC(=CS3)C(=O)NC4CSSCC(C(=N2)O1)NC(=O)C5=CSC(=N5)C(NC(=O)C6C(OC4=N6)C)CC(C)C)CC(C)C
InChI
InChI=1S/C32H42N8O6S4/c1-13(2)7-17-31-37-19(9-47-31)25(41)35-22-12-50-49-11-21(29-39-23(15(5)45-29)27(43)33-17)36-26(42)20-10-48-32(38-20)18(8-14(3)4)34-28(44)24-16(6)46-30(22)40-24/h9-10,13-18,21-24H,7-8,11-12H2,1-6H3,(H,33,43)(H,34,44)(H,35,41)(H,36,42)
InChIKey
FSUFGKVPTHSJKC-UHFFFAOYSA-N
Compound name
4,18-dimethyl-8,22-bis(2-methylpropyl)-3,17-dioxa-10,24,30,31-tetrathia-7,14,21,28,33,34,35,36-octazahexacyclo[13.13.4.12,5.19,12.116,19.123,26]hexatriaconta-2(36),9(35),11,16(34),23(33),25-hexaene-6,13,20,27-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

762.211 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.21828 234.4
[M+Na]+ 785.20022 245.8
[M-H]- 761.20372 227.4
[M+NH4]+ 780.24482 236.2
[M+K]+ 801.17416 233.7
[M+H-H2O]+ 745.20826 217.7
[M+HCOO]- 807.20920 237.7
[M+CH3COO]- 821.22485 240.9
[M+Na-2H]- 783.18567 221.9
[M]+ 762.21045 254.4
[M]- 762.21155 254.4
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