CID 131751516

Mangicrocin

Structural Information

Molecular Formula
C45H50O19
SMILES
C/C(=C\C=C\C=C(/C)\C=C/C=C(\C)/OC(=O)CC1C(C(C(C(O1)C2=C(C3=C(C=C2O)OC4=CC(=C(C=C4C3=O)O)O)O)O)O)O)/C=C/C=C(/C)\C(=O)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C45H50O19/c1-20(11-7-13-22(3)44(59)64-45-42(58)40(56)37(53)31(19-46)63-45)9-5-6-10-21(2)12-8-14-23(4)60-32(50)18-30-36(52)39(55)41(57)43(62-30)33-27(49)17-29-34(38(33)54)35(51)24-15-25(47)26(48)16-28(24)61-29/h5-17,30-31,36-37,39-43,45-49,52-58H,18-19H2,1-4H3/b6-5+,11-7+,12-8-,20-9+,21-10+,22-13-,23-14+
InChIKey
AGKNAOPKRCPHOJ-DFVWWCASSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10E,12Z,14E)-2,6,11-trimethyl-15-[2-[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]acetyl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

155
Patents

894.2946 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.30188 281.0
[M+Na]+ 917.28382 281.9
[M-H]- 893.28732 282.8
[M+NH4]+ 912.32842 283.1
[M+K]+ 933.25776 275.6
[M+H-H2O]+ 877.29186 272.0
[M+HCOO]- 939.29280 283.9
[M+CH3COO]- 953.30845 286.8
[M+Na-2H]- 915.26927 308.2
[M]+ 894.29405 298.9
[M]- 894.29515 298.9
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