CID 134692038

Nocamycin e(2-)

Structural Information

Molecular Formula
C25H31NO9
SMILES
C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\4/C(=O)CNC4=O)/O)C
InChI
InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/b7-6+,11-8+,18-15+/t12-,13-,14-,19-,20-,21+,24+,25+/m1/s1
InChIKey
YDAVVQGHGNWHJN-QOYUFUAZSA-N
Compound name
(1S,2S,3R,5S,8S,9R,10R)-10-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

489.1999 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20718 211.3
[M+Na]+ 512.18912 214.1
[M-H]- 488.19262 213.9
[M+NH4]+ 507.23372 220.5
[M+K]+ 528.16306 213.4
[M+H-H2O]+ 472.19716 209.9
[M+HCOO]- 534.19810 211.1
[M+CH3COO]- 548.21375 237.5
[M+Na-2H]- 510.17457 204.6
[M]+ 489.19935 210.4
[M]- 489.20045 210.4
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.