CID 10768697

Dendroamide c

Structural Information

Molecular Formula
C21H24N6O5S3
SMILES
C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)CCS(=O)C)C
InChI
InChI=1S/C21H24N6O5S3/c1-9-19-27-15(11(3)32-19)18(30)23-10(2)20-25-14(7-33-20)17(29)24-12(5-6-35(4)31)21-26-13(8-34-21)16(28)22-9/h7-10,12H,5-6H2,1-4H3,(H,22,28)(H,23,30)(H,24,29)/t9-,10-,12-,35?/m1/s1
InChIKey
VBKOUAVWXRGGDI-AFCAKOPLSA-N
Compound name
(4R,11R,18R)-4,7,11-trimethyl-18-(2-methylsulfinylethyl)-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

536.09705 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.10433 210.9
[M+Na]+ 559.08627 222.3
[M-H]- 535.08977 205.8
[M+NH4]+ 554.13087 215.8
[M+K]+ 575.06021 219.3
[M+H-H2O]+ 519.09431 216.9
[M+HCOO]- 581.09525 204.5
[M+CH3COO]- 595.11090 215.8
[M+Na-2H]- 557.07172 206.7
[M]+ 536.09650 216.9
[M]- 536.09760 216.9
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

patents stripe