CID 6444369

Papulacandin a

Structural Information

Molecular Formula
C47H66O16
SMILES
CCCCC/C=C/C=C/C(=O)OCC1C(C(C(C(O1)OC2C(OC3(C(C2OC(=O)/C=C/C=C/CC(/C(=C/C=C/CCC(C)CC)/C)O)O)C4=C(CO3)C=C(C=C4O)O)CO)O)O)O
InChI
InChI=1S/C47H66O16/c1-5-7-8-9-10-11-17-22-37(52)58-28-36-40(54)41(55)42(56)46(60-36)62-43-35(26-48)63-47(39-31(27-59-47)24-32(49)25-34(39)51)45(57)44(43)61-38(53)23-18-13-16-21-33(50)30(4)20-15-12-14-19-29(3)6-2/h10-13,15-18,20,22-25,29,33,35-36,40-46,48-51,54-57H,5-9,14,19,21,26-28H2,1-4H3/b11-10+,15-12+,16-13+,22-17+,23-18+,30-20+
InChIKey
DPVWBQZOSHCQTG-AOHSDRNLSA-N
Compound name
[5'-[6-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,6-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

1
Patents

886.43506 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.44234 285.8
[M+Na]+ 909.42428 286.9
[M+NH4]+ 904.46888 286.6
[M+K]+ 925.39822 288.1
[M-H]- 885.42778 280.6
[M+Na-2H]- 907.40973 303.2
[M]+ 886.43451 285.2
[M]- 886.43561 285.2
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