CID 16717178

Microcyclamide gl582

Structural Information

Molecular Formula
C26H30N8O4S2
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC5=CN=CN5C
InChI
InChI=1S/C26H30N8O4S2/c1-6-12(2)19-26-31-18(10-40-26)22(36)29-16(7-15-8-27-11-34(15)5)25-30-17(9-39-25)21(35)28-13(3)24-33-20(14(4)38-24)23(37)32-19/h8-13,16,19H,6-7H2,1-5H3,(H,28,35)(H,29,36)(H,32,37)/t12-,13-,16+,19-/m0/s1
InChIKey
VJNFZONNMHDIHW-MCBIMKKHSA-N
Compound name
(4S,11S,18R)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methylimidazol-4-yl)methyl]-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

0
References

15
Patents

582.18317 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.19045 222.1
[M+Na]+ 605.17239 234.2
[M-H]- 581.17589 221.6
[M+NH4]+ 600.21699 224.9
[M+K]+ 621.14633 231.9
[M+H-H2O]+ 565.18043 226.5
[M+HCOO]- 627.18137 220.3
[M+CH3COO]- 641.19702 227.3
[M+Na-2H]- 603.15784 212.4
[M]+ 582.18262 230.3
[M]- 582.18372 230.3
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.