CID 482555

6-[[(4as,6as,6br,10s,12ar)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid

Structural Information

Molecular Formula
C36H59NO4
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)NCCCCCC(=O)O)C)C)(C)C)O
InChI
InChI=1S/C36H59NO4/c1-31(2)18-20-36(30(41)37-22-10-8-9-11-29(39)40)21-19-34(6)24(25(36)23-31)12-13-27-33(5)16-15-28(38)32(3,4)26(33)14-17-35(27,34)7/h12,25-28,38H,8-11,13-23H2,1-7H3,(H,37,41)(H,39,40)/t25?,26?,27?,28-,33-,34+,35+,36-/m0/s1
InChIKey
WQUHETNOAMEEKO-IQQJSSGUSA-N
Compound name
6-[[(4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

569.4444 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.45168 236.7
[M+Na]+ 592.43362 238.1
[M-H]- 568.43712 235.5
[M+NH4]+ 587.47822 253.8
[M+K]+ 608.40756 232.8
[M+H-H2O]+ 552.44166 227.5
[M+HCOO]- 614.44260 232.2
[M+CH3COO]- 628.45825 258.5
[M+Na-2H]- 590.41907 234.6
[M]+ 569.44385 230.5
[M]- 569.44495 230.5
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.