CID 6438922

Diastovaricins ii

Structural Information

Molecular Formula
C44H52N2O12S
SMILES
C[C@H]1/C=C/C=C\C=C\C(=O)NC2=C(C(=O)C3=C(C2=O)C=C(C(=C3C(=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)O)C)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C44H52N2O12S/c1-22-12-10-8-9-11-13-34(51)46-37-41(55)30-19-27(6)40(54)36(35(30)42(56)43(37)59-21-31(44(57)58)45-28(7)47)39(53)26(5)18-25(4)38(52)24(3)15-17-29(48)16-14-23(2)33(50)20-32(22)49/h8-15,17-19,22,24-25,29,31-32,38,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/b9-8-,12-10+,13-11+,17-15+,23-14+,26-18-/t22-,24-,25-,29-,31-,32-,38-/m0/s1
InChIKey
VEDOKYSBCNXSGP-FJKGIEQNSA-N
Compound name
(2R)-2-acetamido-3-[[(7Z,9S,10S,11S,12E,14S,16E,20S,21S,22E,24Z,26E)-4,10,14,20-tetrahydroxy-3,7,9,11,17,21-hexamethyl-6,18,28,32,34-pentaoxo-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaen-31-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

832.3241 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.33138 276.7
[M+Na]+ 855.31332 284.0
[M-H]- 831.31682 274.3
[M+NH4]+ 850.35792 278.1
[M+K]+ 871.28726 266.9
[M+H-H2O]+ 815.32136 258.4
[M+HCOO]- 877.32230 279.1
[M+CH3COO]- 891.33795 281.5
[M+Na-2H]- 853.29877 281.0
[M]+ 832.32355 294.9
[M]- 832.32465 294.9
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