CID 6436178

19-o-n-pentyldamavaricin fc

Structural Information

Molecular Formula
C41H53NO12
SMILES
CCCCCOC1=C2C3=C(C(=C1C)O)C(=O)C(=C(C3=O)C)NC(=O)/C(=C/C=C\[C@H]([C@@H]4C([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@](/C=C(/C2=O)\C)(C)O)O)C)O)C(=O)O4)O)C)C)/C
InChI
InChI=1S/C41H53NO12/c1-10-11-12-16-53-37-23(7)32(45)26-25-27(37)30(43)20(4)17-41(9,52)38(49)24(8)34(47)28-33(46)22(6)36(54-40(28)51)18(2)14-13-15-19(3)39(50)42-29(35(26)48)21(5)31(25)44/h13-15,17-18,22,24,28,33-34,36,38,45-47,49,52H,10-12,16H2,1-9H3,(H,42,50)/b14-13-,19-15+,20-17+/t18-,22?,24+,28-,33-,34-,36-,38-,41-/m1/s1
InChIKey
HMROFSPHTFTJPL-LYXNBAAYSA-N
Compound name
(1R,2R,3Z,5E,19E,21R,22R,23S,24R,25S,29R)-14,21,22,24,29-pentahydroxy-2,6,10,15,19,21,23,28-octamethyl-16-pentoxy-27-oxa-8-azatetracyclo[23.2.2.19,13.012,17]triaconta-3,5,9,12,14,16,19-heptaene-7,11,18,26,30-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

751.35675 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.36403 298.1
[M+Na]+ 774.34597 306.9
[M-H]- 750.34947 293.1
[M+NH4]+ 769.39057 298.3
[M+K]+ 790.31991 282.1
[M+H-H2O]+ 734.35401 281.1
[M+HCOO]- 796.35495 299.0
[M+CH3COO]- 810.37060 301.1
[M+Na-2H]- 772.33142 300.5
[M]+ 751.35620 306.1
[M]- 751.35730 306.1
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