CID 168664393

(4as,6as,6br,9r,10s,12ar)-10-(3-carboxypropanoyloxy)-9-(3-carboxypropanoyloxymethyl)-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
C38H56O10
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)CCC(=O)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C38H56O10/c1-33(2)17-19-38(32(45)46)20-18-36(5)23(24(38)21-33)7-8-26-34(3)15-14-27(48-31(44)12-10-29(41)42)35(4,25(34)13-16-37(26,36)6)22-47-30(43)11-9-28(39)40/h7,24-27H,8-22H2,1-6H3,(H,39,40)(H,41,42)(H,45,46)/t24?,25?,26?,27-,34-,35-,36+,37+,38-/m0/s1
InChIKey
ACRDPKANDPRARG-KQRBRKAASA-N
Compound name
(4aS,6aS,6bR,9R,10S,12aR)-10-(3-carboxypropanoyloxy)-9-(3-carboxypropanoyloxymethyl)-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

672.3873 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39458 250.9
[M+Na]+ 695.37652 250.2
[M-H]- 671.38002 247.3
[M+NH4]+ 690.42112 262.3
[M+K]+ 711.35046 250.2
[M+H-H2O]+ 655.38456 245.2
[M+HCOO]- 717.38550 241.5
[M+CH3COO]- 731.40115 270.3
[M+Na-2H]- 693.36197 248.7
[M]+ 672.38675 250.0
[M]- 672.38785 250.0
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.