CID 91820202

Decarboxy-demycosaminyl-nystatin

Structural Information

Molecular Formula
C41H66O12
SMILES
C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C)O
InChI
InChI=1S/C41H66O12/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(42)23-38-29(3)36(47)25-41(51,53-38)26-37(48)35(46)20-19-32(43)21-33(44)22-34(45)24-39(49)52-30(4)28(2)40(27)50/h5-6,8,10-18,27-38,40,42-48,50-51H,7,9,19-26H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40+,41-/m0/s1
InChIKey
MPTYJKBYKQUVNK-CDUDFNLVSA-N
Compound name
(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

750.45544 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.462716 267.7
[M+Na]+ 773.444658 273.1
[M-H]- 749.448164 262.8
[M+NH4]+ 768.489263 267.1
[M+K]+ 789.418598 256.1
[M+H-H2O]+ 733.452700 238.3
[M+HCOO]- 795.453641 268.3
[M+CH3COO]- 809.469291 271.6
[M+Na-2H]- 771.430106 285.9
[M]+ 750.45489142 274.3
[M]- 750.45598858 274.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.