CID 6479272

2-propanone, 1-[(8r,9as,21s,21ar,21br)-5,6,9,9a,13,14,15,16,19,20,21,21a,21b,22-tetradecahydro-21-hydroxy-8h,11h-10,10,20a-([3]heptenoiminometheno)azecino[1',2':1,2]azepino[4,5-a]indolo[3,2-h]quinolizin-8-yl]-

Structural Information

Molecular Formula
C38H52N4O2
SMILES
CC(=O)C[C@H]1C[C@H]2[C@H]([C@H]3N1CCC4=C3NC5=CC=CC=C45)[C@@H](C67CC/C=C\CCCCN6CC28C7NCCC/C=C\CC8)O
InChI
InChI=1S/C38H52N4O2/c1-26(43)23-27-24-30-32(34-33-29(17-22-42(27)34)28-15-9-10-16-31(28)40-33)35(44)38-19-12-6-2-3-8-14-21-41(38)25-37(30)18-11-5-4-7-13-20-39-36(37)38/h2,4-6,9-10,15-16,27,30,32,34-36,39-40,44H,3,7-8,11-14,17-25H2,1H3/b5-4-,6-2-/t27-,30-,32+,34+,35-,36?,37?,38?/m0/s1
InChIKey
HZDHAWCDULWBCS-OZLWMKLYSA-N
Compound name
1-[(2S,4R,17R,18R,19S,23Z,33Z)-19-hydroxy-5,15,29,38-tetrazaoctacyclo[18.10.9.01,39.02,18.05,17.08,16.09,14.020,29]nonatriaconta-8(16),9,11,13,23,33-hexaen-4-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.409 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.41628 235.3
[M+Na]+ 619.39822 232.7
[M-H]- 595.40172 228.4
[M+NH4]+ 614.44282 237.0
[M+K]+ 635.37216 225.2
[M+H-H2O]+ 579.40626 225.7
[M+HCOO]- 641.40720 224.7
[M+CH3COO]- 655.42285 232.0
[M+Na-2H]- 617.38367 223.9
[M]+ 596.40845 216.1
[M]- 596.40955 216.1
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.