CID 101670613

Methyl (1r,2r,4as,6ar,6as,6br,8ar,10s,12ar,14bs)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C31H50O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC
InChI
InChI=1S/C31H50O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h7,19,21-24,32-34,36H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27-,28-,29-,30+/m1/s1
InChIKey
TXJQTZQVBOZFPM-MXJSZYKRSA-N
Compound name
methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3607 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.36798 226.4
[M+Na]+ 541.34992 230.7
[M-H]- 517.35342 224.5
[M+NH4]+ 536.39452 245.0
[M+K]+ 557.32386 226.1
[M+H-H2O]+ 501.35796 218.7
[M+HCOO]- 563.35890 220.7
[M+CH3COO]- 577.37455 241.8
[M+Na-2H]- 539.33537 226.6
[M]+ 518.36015 221.2
[M]- 518.36125 221.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.