CID 10328022

Scytophycin c

Structural Information

Molecular Formula
C45H75NO11
SMILES
C[C@@H]1[C@H](C[C@@H]2CC=C[C@H](O2)C[C@H](C/C=C(/C=C/C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]1OC)OC)C)[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
InChI
InChI=1S/C45H75NO11/c1-28-16-19-35(48)24-36-14-13-15-37(56-36)25-39(52-9)32(5)40(53-10)26-41(54-11)33(6)45(57-42(50)21-17-28)34(7)43(51)29(2)18-20-38(49)31(4)44(55-12)30(3)22-23-46(8)27-47/h13-14,16-17,21-23,27,29-37,39-41,43-45,48,51H,15,18-20,24-26H2,1-12H3/b21-17+,23-22+,28-16+/t29-,30+,31-,32+,33-,34-,35-,36-,37-,39-,40-,41+,43-,44+,45-/m0/s1
InChIKey
PNDDYPOQKFXUHY-JOSACIENSA-N
Compound name
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

29
Patents

805.534 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.54128 302.4
[M+Na]+ 828.52322 304.8
[M-H]- 804.52672 303.3
[M+NH4]+ 823.56782 274.4
[M+K]+ 844.49716 286.1
[M+H-H2O]+ 788.53126 278.3
[M+HCOO]- 850.53220 269.3
[M+CH3COO]- 864.54785 301.3
[M+Na-2H]- 826.50867 327.2
[M]+ 805.53345 324.1
[M]- 805.53455 324.1
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

patents stripe