CID 146684792

6-oh-7-ome-15-o-deme-scytophycin b

Structural Information

Molecular Formula
C45H73NO13
SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2(CO2)[C@H](C[C@@H]3CC=C[C@H](O3)C[C@H]([C@H](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)O)OC)OC
InChI
InChI=1S/C45H73NO13/c1-27-15-18-41(51)59-44(32(6)42(52)28(2)16-17-35(48)30(4)43(56-11)29(3)19-20-46(7)26-47)31(5)37(53-8)24-40(55-10)45(25-57-45)39(50)23-34-14-12-13-33(58-34)22-38(54-9)36(49)21-27/h12-13,15,18-21,26,28-34,36-40,42-44,49-50,52H,14,16-17,22-25H2,1-11H3/b18-15+,20-19+,27-21?/t28-,29+,30-,31-,32-,33-,34-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChIKey
REUYTMKASWACIB-OELWZPMNSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-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

0
References

0
Patents

835.5082 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.51548 282.5
[M+Na]+ 858.49742 286.3
[M-H]- 834.50092 284.0
[M+NH4]+ 853.54202 284.0
[M+K]+ 874.47136 268.4
[M+H-H2O]+ 818.50546 259.5
[M+HCOO]- 880.50640 284.8
[M+CH3COO]- 894.52205 301.0
[M+Na-2H]- 856.48287 309.3
[M]+ 835.50765 302.1
[M]- 835.50875 302.1
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.