CID 90658235

Premithramycin b lactone

Structural Information

Molecular Formula
C53H72O25
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=C4C(=C3C)O)O)C(=O)[C@]6([C@@H](C5)[C@@H](C(=C(OC6=O)C(=O)C)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@H](O8)C)O)O[C@H]9C[C@]([C@@H]([C@H](O9)C)O)(C)O)O)O
InChI
InChI=1S/C53H72O25/c1-18-29(73-34-14-30(42(58)21(4)69-34)74-33-13-28(55)41(57)20(3)68-33)12-26-10-25-11-27-48(67-9)46(62)47(19(2)54)77-51(65)53(27,50(64)39(25)45(61)38(26)40(18)56)78-36-16-32(44(60)23(6)71-36)75-35-15-31(43(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,41-44,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41-,42-,43+,44-,48+,49-,52+,53+/m1/s1
InChIKey
BWNNJKJJQAJRNH-ZGFWTYNKSA-N
Compound name
(3S,8S,9S)-6-acetyl-3-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-15-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7,17,19-trihydroxy-8-methoxy-16-methyl-5-oxatetracyclo[9.8.0.03,9.013,18]nonadeca-1(11),6,12,14,16,18-hexaene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1108.4363 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.4436 308.5
[M+Na]+ 1131.4255 305.7
[M-H]- 1107.4290 304.0
[M+NH4]+ 1126.4701 307.2
[M+K]+ 1147.3995 291.8
[M+H-H2O]+ 1091.4336 307.0
[M+HCOO]- 1153.4345 307.6
[M+CH3COO]- 1167.4502 309.7
[M+Na-2H]- 1129.4110 334.9
[M]+ 1108.4358 316.1
[M]- 1108.4368 316.1
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.