CID 463520

173106-48-4

Structural Information

Molecular Formula
C40H68N2O4
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)NC(=O)NCCCCCCCCCC(=O)O
InChI
InChI=1S/C40H68N2O4/c1-27(2)28-18-23-40(42-35(46)41-26-14-12-10-8-9-11-13-15-33(44)45)25-24-38(6)29(34(28)40)16-17-31-37(5)21-20-32(43)36(3,4)30(37)19-22-39(31,38)7/h28-32,34,43H,1,8-26H2,2-7H3,(H,44,45)(H2,41,42,46)/t28-,29+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1
InChIKey
AZGPQXCLZZYEES-IJMADOHJSA-N
Compound name
10-[[(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]chrysen-3a-yl]carbamoylamino]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.5179 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.52518 254.0
[M+Na]+ 663.50712 251.3
[M-H]- 639.51062 251.1
[M+NH4]+ 658.55172 267.7
[M+K]+ 679.48106 244.8
[M+H-H2O]+ 623.51516 247.6
[M+HCOO]- 685.51610 248.9
[M+CH3COO]- 699.53175 274.3
[M+Na-2H]- 661.49257 247.2
[M]+ 640.51735 247.0
[M]- 640.51845 247.0
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.