CID 3075728

Nocardicyclin a

Structural Information

Molecular Formula
C30H35NO11
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]([C@@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)O
InChI
InChI=1S/C30H35NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-26,28,32,34,36,38H,11H2,1-7H3/t12-,17-,25+,26+,28+,29-,30-/m0/s1
InChIKey
VOWLRGXRNLYFMV-BSDPKGMPSA-N
Compound name
(2R,3R,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

585.221 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.22828 232.5
[M+Na]+ 608.21022 239.0
[M-H]- 584.21372 237.9
[M+NH4]+ 603.25482 239.3
[M+K]+ 624.18416 241.3
[M+H-H2O]+ 568.21826 223.9
[M+HCOO]- 630.21920 236.5
[M+CH3COO]- 644.23485 267.4
[M+Na-2H]- 606.19567 231.4
[M]+ 585.22045 239.3
[M]- 585.22155 239.3
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