CID 73157182

6-[6-carboxy-2-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C42H62O16
SMILES
CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O
InChI
InChI=1S/C42H62O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)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/h7-8,21-31,34-35,43-48H,9-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)
InChIKey
IPBGQSWRSQPGCF-UHFFFAOYSA-N
Compound name
6-[6-carboxy-2-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-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

0
Patents

822.4038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.411076 282.7
[M+Na]+ 845.393018 284.4
[M-H]- 821.396524 279.4
[M+NH4]+ 840.437623 282.8
[M+K]+ 861.366958 273.6
[M+H-H2O]+ 805.401060 272.8
[M+HCOO]- 867.402001 283.9
[M+CH3COO]- 881.417651 286.9
[M+Na-2H]- 843.378466 305.9
[M]+ 822.40325142 288.8
[M]- 822.40434858 288.8
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

No patent data available for this compound.