CID 6440815

Pulvomycin

Structural Information

Molecular Formula
C47H66O13
SMILES
CC1C(C(C(C(O1)OC(C)C(/C=C/C=C/C=C/C(=O)C(C)C(C(C)C2C/C=C/C=C/C=C/C(C(=O)/C(=C\C=C/C(=C/C(/C(=C/CC(=O)O2)/C)O)/C)/C)O)O)O)OC)O)OC
InChI
InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19-,22-15+,23-16+,24-17+,29-28+,30-26+,31-21-
InChIKey
FXSFWUNCIOIMAC-CVOCGQBGSA-N
Compound name
(4E,7E,9Z,11Z,15E,17E,19E)-22-[(6E,8E,10E)-3,12-dihydroxy-13-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4-methyl-5-oxotetradeca-6,8,10-trien-2-yl]-6,14-dihydroxy-5,8,12-trimethyl-1-oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

4
Patents

838.4503 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.45758 292.5
[M+Na]+ 861.43952 294.5
[M+NH4]+ 856.48412 293.8
[M+K]+ 877.41346 294.1
[M-H]- 837.44302 287.9
[M+Na-2H]- 859.42497 311.8
[M]+ 838.44975 292.6
[M]- 838.45085 292.6
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