CID 146001139

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

Structural Information

Molecular Formula
C32H50O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C32H50O5/c1-19-11-16-32(26(34)35)18-17-29(6)21(25(32)31(19,8)36)9-10-23-28(5)14-13-24(37-20(2)33)27(3,4)22(28)12-15-30(23,29)7/h9,19,22-25,36H,10-18H2,1-8H3,(H,34,35)/t19-,22+,23?,24+,25?,28+,29-,30-,31-,32+/m1/s1
InChIKey
KIJYSICAJWQCER-SYVCTFBCSA-N
Compound name
(1R,2R,4aS,6aS,6bR,8aR,10S,12aR)-10-acetyloxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,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

514.36584 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.37312 221.9
[M+Na]+ 537.35506 226.5
[M-H]- 513.35856 222.3
[M+NH4]+ 532.39966 241.8
[M+K]+ 553.32900 222.3
[M+H-H2O]+ 497.36310 213.6
[M+HCOO]- 559.36404 217.9
[M+CH3COO]- 573.37969 246.3
[M+Na-2H]- 535.34051 220.8
[M]+ 514.36529 217.0
[M]- 514.36639 217.0
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.