CID 463460

174740-43-3

Structural Information

Molecular Formula
C39H65NO4
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)NCCCCCCCCC(=O)O
InChI
InChI=1S/C39H65NO4/c1-26(2)27-17-22-39(34(44)40-25-13-11-9-8-10-12-14-32(42)43)24-23-37(6)28(33(27)39)15-16-30-36(5)20-19-31(41)35(3,4)29(36)18-21-38(30,37)7/h27-31,33,41H,1,8-25H2,2-7H3,(H,40,44)(H,42,43)/t27-,28+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
InChIKey
VXHANRBEAHCGSY-PPBXDVGMSA-N
Compound name
9-[[(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]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.49133 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.49861 250.7
[M+Na]+ 634.48055 249.2
[M-H]- 610.48405 248.4
[M+NH4]+ 629.52515 265.8
[M+K]+ 650.45449 242.1
[M+H-H2O]+ 594.48859 244.2
[M+HCOO]- 656.48953 244.9
[M+CH3COO]- 670.50518 267.1
[M+Na-2H]- 632.46600 242.9
[M]+ 611.49078 243.8
[M]- 611.49188 243.8
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.