CID 168664392

(4as,6as,6br,9r,10s,12ar)-10-(4-carboxybutanoyloxy)-9-(4-carboxybutanoyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C40H60O10
SMILES
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)COC(=O)CCCC(=O)O)OC(=O)CCCC(=O)O
InChI
InChI=1S/C40H60O10/c1-35(2)19-21-40(34(47)48)22-20-38(5)25(26(40)23-35)13-14-28-36(3)17-16-29(50-33(46)12-8-10-31(43)44)37(4,27(36)15-18-39(28,38)6)24-49-32(45)11-7-9-30(41)42/h13,26-29H,7-12,14-24H2,1-6H3,(H,41,42)(H,43,44)(H,47,48)/t26?,27?,28?,29-,36-,37-,38+,39+,40-/m0/s1
InChIKey
RZQNYZRLUMGRBH-ZUVFVHNLSA-N
Compound name
(4aS,6aS,6bR,9R,10S,12aR)-10-(4-carboxybutanoyloxy)-9-(4-carboxybutanoyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.41864 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.42592 257.8
[M+Na]+ 723.40786 256.2
[M-H]- 699.41136 253.7
[M+NH4]+ 718.45246 268.1
[M+K]+ 739.38180 256.1
[M+H-H2O]+ 683.41590 251.9
[M+HCOO]- 745.41684 247.7
[M+CH3COO]- 759.43249 275.3
[M+Na-2H]- 721.39331 254.8
[M]+ 700.41809 257.4
[M]- 700.41919 257.4
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.