CID 463508

173106-18-8

Structural Information

Molecular Formula
C41H69NO3
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H69NO3/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/h30-33,35H,1,8-28H2,2-7H3,(H,42,45)(H,43,44)/t30-,31+,32-,33+,35+,38-,39+,40+,41-/m0/s1
InChIKey
YLHALDGNFFJILM-MIQSMKMQSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-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

623.5278 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.53508 256.6
[M+Na]+ 646.51702 253.8
[M-H]- 622.52052 254.8
[M+NH4]+ 641.56162 271.5
[M+K]+ 662.49096 246.0
[M+H-H2O]+ 606.52506 248.4
[M+HCOO]- 668.52600 251.5
[M+CH3COO]- 682.54165 270.8
[M+Na-2H]- 644.50247 247.7
[M]+ 623.52725 249.7
[M]- 623.52835 249.7
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.