CID 19756847

Stl483728

Structural Information

Molecular Formula
C43H52N4O7
SMILES
CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)O)CC)OC)C(=O)OC
InChI
InChI=1S/C43H52N4O7/c1-7-25-18-26-21-42(38(49)53-5,34-28(24-46(22-25)23-26)27-12-9-10-13-31(27)44-34)30-19-29-32(20-33(30)52-4)45(3)36-41(29)15-17-47-16-11-14-40(8-2,35(41)47)37(48)43(36,51)39(50)54-6/h9-14,18-20,26,35-37,44,48,51H,7-8,15-17,21-24H2,1-6H3
InChIKey
OBAOAFYUDIHEFP-UHFFFAOYSA-N
Compound name
methyl 12-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

736.3836 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.39088 268.8
[M+Na]+ 759.37282 270.6
[M-H]- 735.37632 268.8
[M+NH4]+ 754.41742 271.6
[M+K]+ 775.34676 267.6
[M+H-H2O]+ 719.38086 260.0
[M+HCOO]- 781.38180 263.1
[M+CH3COO]- 795.39745 264.0
[M+Na-2H]- 757.35827 276.9
[M]+ 736.38305 268.0
[M]- 736.38415 268.0
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.