CID 86289546

Neopikromycin(1+)

Structural Information

Molecular Formula
C28H47NO8
SMILES
C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)C)C
InChI
InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1
InChIKey
SXXXXTQMWPXIES-VJNSTPMQSA-N
Compound name
(3R,5R,6S,7S,9R,11E,13R,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

525.33014 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.33742 226.8
[M+Na]+ 548.31936 230.2
[M-H]- 524.32286 231.8
[M+NH4]+ 543.36396 227.6
[M+K]+ 564.29330 231.9
[M+H-H2O]+ 508.32740 224.0
[M+HCOO]- 570.32834 233.2
[M+CH3COO]- 584.34399 252.7
[M+Na-2H]- 546.30481 214.8
[M]+ 525.32959 225.4
[M]- 525.33069 225.4
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.