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]+ 533.254046 228.2
[M+Na]+ 555.235988 234.8
[M-H]- 531.239494 222.9
[M+NH4]+ 550.280593 230.4
[M+K]+ 571.209928 233.4
[M+H-H2O]+ 515.244030 230.1
[M+HCOO]- 577.244971 221.9
[M+CH3COO]- 591.260621 230.9
[M+Na-2H]- 553.221436 215.8
[M]+ 532.24622142 230.0
[M]- 532.24731858 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.