CID 11954004

Lmpk05000007

Structural Information

Molecular Formula
C35H45NO10
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C\C([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)O)C)/C
InChI
InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/b9-8+,16-10-,17-11-/t15-,19+,20+,21-,22?,28-,31+,32-,33+/m0/s1
InChIKey
DWSNNJANRGBGNU-WVBZPEKPSA-N
Compound name
(7Z,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.3043 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31158 269.6
[M+Na]+ 662.29352 276.0
[M-H]- 638.29702 263.6
[M+NH4]+ 657.33812 269.4
[M+K]+ 678.26746 258.4
[M+H-H2O]+ 622.30156 250.8
[M+HCOO]- 684.30250 270.7
[M+CH3COO]- 698.31815 273.5
[M+Na-2H]- 660.27897 272.0
[M]+ 639.30375 277.8
[M]- 639.30485 277.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.