CID 494490

Leurosinone

Structural Information

Molecular Formula
C49H60N4O10
SMILES
CCC12CN3CC(C1O2)CC(C4=C(CC3CC(=O)C)C5=CC=CC=C5N4)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI
InChI=1S/C49H60N4O10/c1-9-45-16-13-18-52-19-17-47(40(45)52)33-22-34(37(59-6)23-36(33)51(5)41(47)49(58,44(57)61-8)42(45)62-28(4)55)48(43(56)60-7)24-29-25-53(26-46(10-2)39(29)63-46)30(20-27(3)54)21-32-31-14-11-12-15-35(31)50-38(32)48/h11-16,22-23,29-30,39-42,50,58H,9-10,17-21,24-26H2,1-8H3
InChIKey
YZYJEFXKAHSJBC-UHFFFAOYSA-N
Compound name
methyl 13-(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-2-(2-oxopropyl)-17-oxa-1,11-diazapentacyclo[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

864.43097 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.43825 261.6
[M+Na]+ 887.42019 253.3
[M-H]- 863.42369 257.5
[M+NH4]+ 882.46479 257.4
[M+K]+ 903.39413 256.3
[M+H-H2O]+ 847.42823 251.1
[M+HCOO]- 909.42917 256.7
[M+CH3COO]- 923.44482 255.8
[M+Na-2H]- 885.40564 253.7
[M]+ 864.43042 256.8
[M]- 864.43152 256.8
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.