CID 6438924

Diastovaricins i

Structural Information

Molecular Formula
C39H45NO10
SMILES
C[C@@H]1/C=C\C=C\C=C\C(=O)NC2=C(C3=C(C(=C(C(=C3)C)O)C(=O)C(=C[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)C)C(=O)C2=O)O
InChI
InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47-48H,15,19H2,1-6H3,(H,40,44)/b8-7+,11-9-,12-10+,16-14+,21-13+,24-17?/t20-,22+,23+,26+,28+,34+/m1/s1
InChIKey
VMGZUMXAOXKLLT-PDYYQRHWSA-N
Compound name
(9S,10S,11S,12E,14S,16E,20S,21R,22Z,24E,26E)-4,10,14,20,34-pentahydroxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30(34)-decaene-6,18,28,31,32-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

687.3043 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.31158 275.6
[M+Na]+ 710.29352 282.5
[M-H]- 686.29702 271.3
[M+NH4]+ 705.33812 276.0
[M+K]+ 726.26746 265.8
[M+H-H2O]+ 670.30156 257.0
[M+HCOO]- 732.30250 277.2
[M+CH3COO]- 746.31815 279.6
[M+Na-2H]- 708.27897 275.2
[M]+ 687.30375 286.2
[M]- 687.30485 286.2
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