CID 86289217

Novapikromycin(1+)

Structural Information

Molecular Formula
C28H47NO9
SMILES
C[C@H]1C[C@H](C(=O)/C=C/[C@]([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)O)C
InChI
InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1
InChIKey
JGNNRPWTNULSRW-BLNRMBNUSA-N
Compound name
(3R,5R,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-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

541.3251 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.33238 226.6
[M+Na]+ 564.31432 230.2
[M-H]- 540.31782 230.3
[M+NH4]+ 559.35892 227.9
[M+K]+ 580.28826 232.7
[M+H-H2O]+ 524.32236 225.1
[M+HCOO]- 586.32330 231.6
[M+CH3COO]- 600.33895 252.9
[M+Na-2H]- 562.29977 216.4
[M]+ 541.32455 225.5
[M]- 541.32565 225.5
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.