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 364.8
[M+Na]+ 1299.7589 362.7
[M-H]- 1275.7624 361.2
[M+NH4]+ 1294.8035 363.5
[M+K]+ 1315.7329 352.2
[M+H-H2O]+ 1259.7670 354.1
[M+HCOO]- 1321.7679 362.7
[M+CH3COO]- 1335.7836 363.6
[M+Na-2H]- 1297.7444 391.8
[M]+ 1276.7692 373.2
[M]- 1276.7702 373.2
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