CID 490398

Batzelladine g

Structural Information

Molecular Formula
C39H68N6O3
SMILES
CCCCCCCCCC1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OC(C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6N5C(=N4)N([C@@H](C6)C)O)C)N1
InChI
InChI=1S/C39H68N6O3/c1-5-6-7-8-9-12-15-18-30-25-34-22-23-35-36(29(4)40-38(41-30)44(34)35)37(46)48-28(3)17-14-11-10-13-16-19-31-26-33-21-20-32-24-27(2)45(47)39(42-31)43(32)33/h27-36,47H,5-26H2,1-4H3,(H,40,41)/t27-,28?,29-,30?,31-,32+,33+,34+,35+,36+/m1/s1
InChIKey
FMRPIQGALIIBOX-QHMCLULKSA-N
Compound name
9-[(1S,4S,6R,10R)-9-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]nonan-2-yl (1S,4S,5S,6R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

668.5353 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.54258 274.5
[M+Na]+ 691.52452 268.6
[M-H]- 667.52802 267.7
[M+NH4]+ 686.56912 272.0
[M+K]+ 707.49846 260.4
[M+H-H2O]+ 651.53256 261.6
[M+HCOO]- 713.53350 263.4
[M+CH3COO]- 727.54915 276.9
[M+Na-2H]- 689.50997 257.3
[M]+ 668.53475 271.6
[M]- 668.53585 271.6
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