CID 21774676

Preulithiacyclamide

Structural Information

Molecular Formula
C32H46N8O8S4
SMILES
C[C@@H]([C@H]1C(=O)N[C@@H](C2=NC(=CS2)C(=O)N[C@H]3CSSC[C@@H](C(=O)N1)NC(=O)C4=CSC(=N4)[C@H](NC(=O)[C@@H](NC3=O)[C@H](C)O)CC(C)C)CC(C)C)O
InChI
InChI=1S/C32H46N8O8S4/c1-13(2)7-17-31-37-19(9-49-31)25(43)35-22-12-52-51-11-21(27(45)39-23(15(5)41)29(47)33-17)36-26(44)20-10-50-32(38-20)18(8-14(3)4)34-30(48)24(16(6)42)40-28(22)46/h9-10,13-18,21-24,41-42H,7-8,11-12H2,1-6H3,(H,33,47)(H,34,48)(H,35,43)(H,36,44)(H,39,45)(H,40,46)/t15-,16-,17+,18+,21-,22-,23-,24-/m0/s1
InChIKey
MASBANRVOBJFHH-NMJMRQOTSA-N
Compound name
(1R,8R,11S,14R,21R,24S)-11,24-bis[(1S)-1-hydroxyethyl]-8,21-bis(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.2321 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.23938 247.3
[M+Na]+ 821.22132 257.7
[M-H]- 797.22482 238.3
[M+NH4]+ 816.26592 247.6
[M+K]+ 837.19526 236.7
[M+H-H2O]+ 781.22936 223.2
[M+HCOO]- 843.23030 248.9
[M+CH3COO]- 857.24595 252.0
[M+Na-2H]- 819.20677 238.9
[M]+ 798.23155 268.6
[M]- 798.23265 268.6
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.