CID 462173

Leurosine n-oxide

Structural Information

Molecular Formula
C46H56N4O10
SMILES
CC[C@]12C[N+]3(CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41)[O-]
InChI
InChI=1S/C46H56N4O10/c1-8-42-16-12-18-49-19-17-44(37(42)49)30-21-31(34(56-5)22-33(30)48(4)38(44)46(54,41(53)58-7)39(42)59-26(3)51)45(40(52)57-6)23-27-24-50(55,25-43(9-2)36(27)60-43)20-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36+,37-,38?,39+,42+,43-,44?,45-,46-,50?/m0/s1
InChIKey
JTXQOORWDLJELA-OCDZBVITSA-N
Compound name
methyl (13S,15S,16R,18S)-13-[(10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-1-oxido-17-oxa-11-aza-1-azoniapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.39966 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.40694 260.8
[M+Na]+ 847.38888 253.2
[M-H]- 823.39238 257.0
[M+NH4]+ 842.43348 256.9
[M+K]+ 863.36282 256.0
[M+H-H2O]+ 807.39692 250.9
[M+HCOO]- 869.39786 256.2
[M+CH3COO]- 883.41351 255.4
[M+Na-2H]- 845.37433 253.3
[M]+ 824.39911 256.3
[M]- 824.40021 256.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.