CID 6450217

Rubiflavin

Structural Information

Molecular Formula
C41H50N2O10
SMILES
C/C=C\C1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)N(C)C)[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)N(C)C)O
InChI
InChI=1S/C41H50N2O10/c1-11-12-28-41(6,53-28)29-16-25(44)30-18(2)13-23-32(38(30)52-29)37(48)33-31(36(23)47)21(26-15-24(42(7)8)34(45)19(3)50-26)14-22(35(33)46)27-17-40(5,43(9)10)39(49)20(4)51-27/h11-14,16,19-20,24,26-28,34,39,45-46,49H,15,17H2,1-10H3/b12-11-/t19-,20+,24-,26-,27-,28?,34-,39-,40+,41?/m1/s1
InChIKey
MWOCAJJNPFWEJP-QZPTXFEZSA-N
Compound name
10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-[(Z)-prop-1-enyl]oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

206
Patents

730.34656 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.35384 250.8
[M+Na]+ 753.33578 258.2
[M-H]- 729.33928 250.9
[M+NH4]+ 748.38038 254.7
[M+K]+ 769.30972 248.3
[M+H-H2O]+ 713.34382 243.2
[M+HCOO]- 775.34476 256.4
[M+CH3COO]- 789.36041 259.8
[M+Na-2H]- 751.32123 282.7
[M]+ 730.34601 274.1
[M]- 730.34711 274.1
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

patents stripe