CID 131752668

Periandrin iii

Structural Information

Molecular Formula
C42H64O16
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)CO)CCC6C3(CCC7(C6=CC(CC7)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C42H64O16/c1-37(2)21-9-11-41(6)22(8-7-19-20-17-39(4,36(53)54)14-13-38(20,3)15-16-40(19,41)5)42(21,18-43)12-10-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h17,19,21-31,34-35,43-48H,7-16,18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)
InChIKey
YVHGFLRTSDMQKR-UHFFFAOYSA-N
Compound name
6-[6-carboxy-2-[[11-carboxy-14b-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

824.41943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.42671 276.6
[M+Na]+ 847.40865 273.3
[M+NH4]+ 842.45325 275.2
[M+K]+ 863.38259 280.7
[M-H]- 823.41215 269.3
[M+Na-2H]- 845.39410 293.5
[M]+ 824.41888 273.8
[M]- 824.41998 273.8
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