CID 76317957

Balgacyclamide a

Structural Information

Molecular Formula
C25H36N6O5S
SMILES
CC[C@H](C)[C@@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=N[C@@H]([C@H](O3)C)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N1)C(C)C)C
InChI
InChI=1S/C25H36N6O5S/c1-8-11(4)17-25-27-15(9-37-25)20(32)26-12(5)23-30-18(13(6)35-23)21(33)28-16(10(2)3)24-31-19(14(7)36-24)22(34)29-17/h9-14,16-19H,8H2,1-7H3,(H,26,32)(H,28,33)(H,29,34)/t11-,12+,13+,14+,16-,17+,18-,19-/m0/s1
InChIKey
HEBALIVNNXPKNZ-VODSQIEYSA-N
Compound name
(4R,7R,8S,11S,14R,15S,18R)-18-[(2S)-butan-2-yl]-4,7,14-trimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),19(22)-tetraene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.24677 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.25405 228.2
[M+Na]+ 555.23599 234.8
[M-H]- 531.23949 222.9
[M+NH4]+ 550.28059 230.4
[M+K]+ 571.20993 233.4
[M+H-H2O]+ 515.24403 230.1
[M+HCOO]- 577.24497 221.9
[M+CH3COO]- 591.26062 230.9
[M+Na-2H]- 553.22144 215.8
[M]+ 532.24622 230.0
[M]- 532.24732 230.0
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

No patent data available for this compound.