CID 44567032

Scytophycin d

Structural Information

Molecular Formula
C45H75NO12
SMILES
C[C@H]1[C@@H](C[C@@H]([C@@]([C@H](C[C@@H]2CC=C[C@H](O2)C[C@H](C/C=C(/C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC)O)\C)O)OC)(C)O)OC)OC
InChI
InChI=1S/C45H75NO12/c1-28-16-19-34(48)24-35-14-13-15-36(57-35)25-39(54-10)45(7,52)40(55-11)26-38(53-9)32(5)44(58-41(50)21-17-28)33(6)42(51)29(2)18-20-37(49)31(4)43(56-12)30(3)22-23-46(8)27-47/h13-14,16-17,21-23,27,29-36,38-40,42-44,48,51-52H,15,18-20,24-26H2,1-12H3/b21-17+,23-22+,28-16+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChIKey
DWQQWNRHLJPIDV-OAJWNAMCSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-4,17-dihydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

821.52893 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.53621 294.1
[M+Na]+ 844.51815 296.6
[M-H]- 820.52165 295.5
[M+NH4]+ 839.56275 295.1
[M+K]+ 860.49209 277.2
[M+H-H2O]+ 804.52619 270.4
[M+HCOO]- 866.52713 295.7
[M+CH3COO]- 880.54278 301.2
[M+Na-2H]- 842.50360 320.1
[M]+ 821.52838 315.1
[M]- 821.52948 315.1
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.