CID 463457

150840-27-0

Structural Information

Molecular Formula
C36H59NO4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCC(=O)O
InChI
InChI=1S/C36H59NO4/c1-23(2)24-14-19-36(31(41)37-22-10-8-9-11-29(39)40)21-20-34(6)25(30(24)36)12-13-27-33(5)17-16-28(38)32(3,4)26(33)15-18-35(27,34)7/h24-28,30,38H,1,8-22H2,2-7H3,(H,37,41)(H,39,40)/t24-,25+,26-,27+,28-,30+,33-,34+,35+,36-/m0/s1
InChIKey
QWFPGBOVYVBGPD-WUNWLKNYSA-N
Compound name
6-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

569.4444 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.45168 239.7
[M+Na]+ 592.43362 239.6
[M-H]- 568.43712 238.2
[M+NH4]+ 587.47822 256.6
[M+K]+ 608.40756 232.9
[M+H-H2O]+ 552.44166 233.5
[M+HCOO]- 614.44260 235.0
[M+CH3COO]- 628.45825 259.0
[M+Na-2H]- 590.41907 233.2
[M]+ 569.44385 232.0
[M]- 569.44495 232.0
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.