CID 9937853

Repromicin

Structural Information

Molecular Formula
C31H51NO8
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)CC=O)C)\C)C
InChI
InChI=1S/C31H51NO8/c1-9-27-20(4)14-18(2)10-11-25(34)19(3)15-23(12-13-33)30(22(6)26(35)17-28(36)39-27)40-31-29(37)24(32(7)8)16-21(5)38-31/h10-11,13-14,19-24,26-27,29-31,35,37H,9,12,15-17H2,1-8H3/b11-10+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31+/m1/s1
InChIKey
OBUIQEYZGMZXPJ-NPQHDNJNSA-N
Compound name
2-[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

856
Patents

565.36145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.368726 239.3
[M+Na]+ 588.350668 242.0
[M-H]- 564.354174 244.5
[M+NH4]+ 583.395273 238.1
[M+K]+ 604.324608 242.7
[M+H-H2O]+ 548.358710 235.6
[M+HCOO]- 610.359651 246.1
[M+CH3COO]- 624.375301 257.9
[M+Na-2H]- 586.336116 227.3
[M]+ 565.36090142 238.3
[M]- 565.36199858 238.3
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

patents stripe