CID 135564847

Efrotomycin

Structural Information

Molecular Formula
C59H88N2O20
SMILES
CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C\C)(C)C)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)O)OC)OC)O)O)O
InChI
InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,62,64-68,71H,16,29H2,1-14H3,(H,60,69)/b17-15-,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+/t33-,34+,35-,36-,38-,39+,42+,43+,44-,45-,46-,47+,48+,49-,50+,51-,52-,53+,56+,57+,59-/m1/s1
InChIKey
ASOJLQIBBYOFDE-SBHXXGSWSA-N
Compound name
(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-4-[(2S,3R,4S,5R,6R)-3-hydroxy-5-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

26
References

388
Patents

1144.593 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.6003 320.3
[M+Na]+ 1167.5822 319.8
[M-H]- 1143.5857 323.8
[M+NH4]+ 1162.6268 321.9
[M+K]+ 1183.5562 311.8
[M+H-H2O]+ 1127.5903 311.6
[M+HCOO]- 1189.5912 321.8
[M+CH3COO]- 1203.6069 323.7
[M+Na-2H]- 1165.5677 350.9
[M]+ 1144.5925 334.7
[M]- 1144.5935 334.7
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