CID 482556

N-[3.beta.-o-adipoyloean-12-en-28-oyl]-6-aminohexanoic acid

Structural Information

Molecular Formula
C42H67NO7
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)OC(=O)CCCCC(=O)O
InChI
InChI=1S/C42H67NO7/c1-37(2)22-24-42(36(49)43-26-12-8-9-13-33(44)45)25-23-40(6)28(29(42)27-37)16-17-31-39(5)20-19-32(50-35(48)15-11-10-14-34(46)47)38(3,4)30(39)18-21-41(31,40)7/h16,29-32H,8-15,17-27H2,1-7H3,(H,43,49)(H,44,45)(H,46,47)/t29?,30?,31?,32-,39-,40+,41+,42-/m0/s1
InChIKey
AONDLOZBRPFGHR-WTZGTDNUSA-N
Compound name
6-[[(3S,6aR,6bS,8aS,14bR)-8a-(5-carboxypentylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

697.49176 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.49904 260.8
[M+Na]+ 720.48098 258.7
[M-H]- 696.48448 257.4
[M+NH4]+ 715.52558 271.9
[M+K]+ 736.45492 256.1
[M+H-H2O]+ 680.48902 253.1
[M+HCOO]- 742.48996 252.8
[M+CH3COO]- 756.50561 280.5
[M+Na-2H]- 718.46643 256.8
[M]+ 697.49121 258.4
[M]- 697.49231 258.4
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.