CID 131750937

Simonin i

Structural Information

Molecular Formula
C69H112O21
SMILES
CCCCCCCCCC(=O)OC1C(OC(C(C1O)OC(=O)/C=C/C2=CC=CC=C2)OC3C(OC(C(C3O)OC(=O)CCCCCCCCC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C
InChI
InChI=1S/C69H112O21/c1-8-11-14-16-19-24-32-39-50(70)84-59-45(5)80-67(63(56(59)76)87-53(73)43-42-48-35-29-27-30-36-48)88-60-46(6)81-68(64(57(60)77)85-51(71)40-33-25-20-17-15-12-9-2)89-61-47(7)82-69-65(58(61)78)86-52(72)41-34-26-22-18-21-23-31-38-49(37-28-13-10-3)83-66-62(90-69)55(75)54(74)44(4)79-66/h27,29-30,35-36,42-47,49,54-69,74-78H,8-26,28,31-34,37-41H2,1-7H3/b43-42+
InChIKey
GILTWNXLGZGVNZ-HBSCQBRPSA-N
Compound name
[6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1276.7697 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1277.7770 373.6
[M+Na]+ 1299.7589 372.4
[M+NH4]+ 1294.8035 373.0
[M+K]+ 1315.7329 376.6
[M-H]- 1275.7624 368.5
[M+Na-2H]- 1297.7444 394.4
[M]+ 1276.7692 372.8
[M]- 1276.7702 372.8
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

patents stripe