CID 10033679

Vinleucinol

Structural Information

Molecular Formula
C51H69N5O9
SMILES
CC[C@H](C)[C@@H](C(=O)OCC)NC(=O)[C@@]1([C@H]2[C@]3(CCN4[C@H]3[C@]([C@H]1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)[C@]6(C[C@@H]7C[C@](CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)O
InChI
InChI=1S/C51H69N5O9/c1-9-30(5)39(41(57)65-12-4)53-45(59)51(62)43-49(20-23-56-21-15-19-48(11-3,42(49)56)44(51)58)34-24-35(38(63-7)25-37(34)54(43)6)50(46(60)64-8)27-31-26-47(61,10-2)29-55(28-31)22-18-33-32-16-13-14-17-36(32)52-40(33)50/h13-17,19,24-25,30-31,39,42-44,52,58,61-62H,9-12,18,20-23,26-29H2,1-8H3,(H,53,59)/t30-,31-,39-,42-,43+,44+,47-,48+,49+,50-,51-/m0/s1
InChIKey
QSTPFUDHVVIGCL-MIESHYDTSA-N
Compound name
methyl (13S,15R,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(2S,3S)-1-ethoxy-3-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

4
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

literature stripe

Patent stripe

No patent data available for this compound.