CID 192588

Periandrin v

Structural Information

Molecular Formula
C41H62O14
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(CO5)O)O)O)C=O)CCC6C3(CCC7(C6=CC(CC7)(C)C(=O)O)C)C)C)C
InChI
InChI=1S/C41H62O14/c1-36(2)23-9-11-40(6)24(8-7-20-21-17-38(4,35(50)51)14-13-37(21,3)15-16-39(20,40)5)41(23,19-42)12-10-25(36)53-34-31(28(46)27(45)30(54-34)32(48)49)55-33-29(47)26(44)22(43)18-52-33/h17,19-20,22-31,33-34,43-47H,7-16,18H2,1-6H3,(H,48,49)(H,50,51)
InChIKey
OHGFKHHCPIGSKE-UHFFFAOYSA-N
Compound name
6-[(11-carboxy-14b-formyl-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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

231
Patents

778.41394 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.42122 270.8
[M+Na]+ 801.40316 267.1
[M+NH4]+ 796.44776 268.9
[M+K]+ 817.37710 274.6
[M-H]- 777.40666 262.9
[M+Na-2H]- 799.38861 286.4
[M]+ 778.41339 267.5
[M]- 778.41449 267.5
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