CID 463522

N-(lupa-2(3),20(29)-dien-28-oyl)-11-aminoundecanoic acid

Structural Information

Molecular Formula
C41H67NO3
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=CC5(C)C)C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H67NO3/c1-29(2)30-20-25-41(36(45)42-28-15-13-11-9-8-10-12-14-17-34(43)44)27-26-39(6)31(35(30)41)18-19-33-38(5)23-16-22-37(3,4)32(38)21-24-40(33,39)7/h16,22,30-33,35H,1,8-15,17-21,23-28H2,2-7H3,(H,42,45)(H,43,44)/t30-,31?,32-,33+,35?,38-,39+,40+,41-/m0/s1
InChIKey
DLQIFBWWKXWNOO-MSDKYAEOSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.5121 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.51938 256.0
[M+Na]+ 644.50132 254.1
[M-H]- 620.50482 254.7
[M+NH4]+ 639.54592 271.1
[M+K]+ 660.47526 246.2
[M+H-H2O]+ 604.50936 247.5
[M+HCOO]- 666.51030 252.3
[M+CH3COO]- 680.52595 270.4
[M+Na-2H]- 642.48677 247.9
[M]+ 621.51155 250.5
[M]- 621.51265 250.5
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.