CID 85112472

Simonin ii

Structural Information

Molecular Formula
C63H110O25
SMILES
CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)C(C)CC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)CO)O)O)CCCCC)C)C)C
InChI
InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3
InChIKey
ZEVJZHRJNZKVGI-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1266.7336 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1267.7409 350.3
[M+Na]+ 1289.7228 347.5
[M-H]- 1265.7263 346.4
[M+NH4]+ 1284.7674 349.1
[M+K]+ 1305.6968 340.5
[M+H-H2O]+ 1249.7309 346.1
[M+HCOO]- 1311.7318 348.5
[M+CH3COO]- 1325.7475 349.7
[M+Na-2H]- 1287.7083 380.6
[M]+ 1266.7331 354.5
[M]- 1266.7341 354.5
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.