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]+ 751.46272 267.7
[M+Na]+ 773.44466 273.1
[M-H]- 749.44816 262.8
[M+NH4]+ 768.48926 267.1
[M+K]+ 789.41860 256.1
[M+H-H2O]+ 733.45270 238.3
[M+HCOO]- 795.45364 268.3
[M+CH3COO]- 809.46929 271.6
[M+Na-2H]- 771.43011 285.9
[M]+ 750.45489 274.3
[M]- 750.45599 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.