CID 463524

173106-26-8

Structural Information

Molecular Formula
C41H69NO5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H69NO5/c1-27(2)28-19-22-41(36(47)42-25-15-13-11-9-8-10-12-14-16-33(44)45)24-23-39(6)29(34(28)41)17-18-32-38(5)26-30(43)35(46)37(3,4)31(38)20-21-40(32,39)7/h28-32,34-35,43,46H,1,8-26H2,2-7H3,(H,42,47)(H,44,45)/t28-,29?,30-,31-,32+,34+,35-,38-,39+,40+,41-/m0/s1
InChIKey
WWUJPZZHQCTRIF-AXCJLNTOSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13bR)-9,10-dihydroxy-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]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.5176 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.52488 259.3
[M+Na]+ 678.50682 257.1
[M-H]- 654.51032 255.4
[M+NH4]+ 673.55142 272.1
[M+K]+ 694.48076 250.4
[M+H-H2O]+ 638.51486 253.8
[M+HCOO]- 700.51580 251.4
[M+CH3COO]- 714.53145 274.0
[M+Na-2H]- 676.49227 250.9
[M]+ 655.51705 253.4
[M]- 655.51815 253.4
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.