CID 3067467

81571-25-7

Structural Information

Molecular Formula
C51H69N5O9
SMILES
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NC(CC(C)C)C(=O)OCC)O)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C51H69N5O9/c1-9-47(61)26-31-27-50(46(60)64-8,40-33(17-21-55(28-31)29-47)32-15-12-13-16-36(32)52-40)35-24-34-38(25-39(35)63-7)54(6)43-49(34)19-22-56-20-14-18-48(10-2,42(49)56)44(58)51(43,62)45(59)53-37(23-30(4)5)41(57)65-11-3/h12-16,18,24-25,30-31,37,42-44,52,58,61-62H,9-11,17,19-23,26-29H2,1-8H3,(H,53,59)
InChIKey
OZPPQAAESSDMFW-UHFFFAOYSA-N
Compound name
methyl 13-[10-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.5095 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.51678 271.8
[M+Na]+ 918.49872 263.1
[M-H]- 894.50222 267.2
[M+NH4]+ 913.54332 267.0
[M+K]+ 934.47266 264.2
[M+H-H2O]+ 878.50676 259.6
[M+HCOO]- 940.50770 266.1
[M+CH3COO]- 954.52335 265.0
[M+Na-2H]- 916.48417 262.5
[M]+ 895.50895 266.3
[M]- 895.51005 266.3
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.