CID 44575615

Esperamicin a1

Structural Information

Molecular Formula
C59H80N4O22S4
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3([C@@H](C(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O
InChI
InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38+,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1
InChIKey
LJQQFQHBKUKHIS-IIZLOWFNSA-N
Compound name
[(2S,3R,4S,6S)-3-hydroxy-6-[[(2S,5Z,9R,10S,13E)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

24210
Patents

1324.4147 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.4220 353.4
[M+Na]+ 1347.4039 357.0
[M+NH4]+ 1342.4485 356.4
[M+K]+ 1363.3779 356.6
[M-H]- 1323.4074 351.3
[M+Na-2H]- 1345.3894 383.3
[M]+ 1324.4142 355.9
[M]- 1324.4152 355.9
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