CID 11225555

Venturamide a

Structural Information

Molecular Formula
C21H24N6O4S2
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)C(C)C)C
InChI
InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-12(7-33-21)16(28)22-9(3)19-27-15(11(5)31-19)18(30)23-10(4)20-24-13(6-32-20)17(29)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,30)(H,26,29)/t9-,10-,14-/m1/s1
InChIKey
OJMSNONHTSXZKM-GPCCPHFNSA-N
Compound name
(4R,11R,18R)-4,7,11-trimethyl-18-propan-2-yl-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

4
References

2
Patents

488.13004 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.13732 207.9
[M+Na]+ 511.11926 219.6
[M-H]- 487.12276 203.6
[M+NH4]+ 506.16386 214.4
[M+K]+ 527.09320 216.8
[M+H-H2O]+ 471.12730 211.6
[M+HCOO]- 533.12824 205.1
[M+CH3COO]- 547.14389 213.7
[M+Na-2H]- 509.10471 201.5
[M]+ 488.12949 213.0
[M]- 488.13059 213.0
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