CID 127124

Betaclamycin a

Structural Information

Molecular Formula
C40H51NO15
SMILES
CC[C@]1(CC(C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H](C([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C40H51NO15/c1-7-40(50)15-24(29-32(39(40)49)36(48)30-31(35(29)47)34(46)28-19(33(30)45)9-8-10-22(28)43)54-26-13-20(41(5)6)37(17(3)52-26)56-27-14-23(44)38(18(4)53-27)55-25-12-11-21(42)16(2)51-25/h8-10,16-18,20,23-27,37-39,43-44,47-50H,7,11-15H2,1-6H3/t16-,17-,18-,20-,23-,24?,25-,26-,27-,37?,38+,39+,40+/m0/s1
InChIKey
OIAHYVPTZYBBFB-JKOIIKDVSA-N
Compound name
(9R,10R)-7-[(2R,4S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,10,11-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

785.32587 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.33315 275.7
[M+Na]+ 808.31509 278.6
[M-H]- 784.31859 271.9
[M+NH4]+ 803.35969 277.0
[M+K]+ 824.28903 272.5
[M+H-H2O]+ 768.32313 268.9
[M+HCOO]- 830.32407 278.2
[M+CH3COO]- 844.33972 281.3
[M+Na-2H]- 806.30054 302.5
[M]+ 785.32532 288.9
[M]- 785.32642 288.9
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