CID 463458

150840-28-1

Structural Information

Molecular Formula
C37H61NO4
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)C(=O)NCCCCCCC(=O)O
InChI
InChI=1S/C37H61NO4/c1-24(2)25-15-20-37(32(42)38-23-11-9-8-10-12-30(40)41)22-21-35(6)26(31(25)37)13-14-28-34(5)18-17-29(39)33(3,4)27(34)16-19-36(28,35)7/h25-29,31,39H,1,8-23H2,2-7H3,(H,38,42)(H,40,41)/t25-,26+,27-,28+,29-,31+,34-,35+,36+,37-/m0/s1
InChIKey
RVOSKISQNOKOCC-TYPKSVOQSA-N
Compound name
7-[[(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]chrysene-3a-carbonyl]amino]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

583.4601 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.46738 243.4
[M+Na]+ 606.44932 242.8
[M-H]- 582.45282 241.6
[M+NH4]+ 601.49392 259.7
[M+K]+ 622.42326 236.0
[M+H-H2O]+ 566.45736 237.1
[M+HCOO]- 628.45830 238.3
[M+CH3COO]- 642.47395 261.7
[M+Na-2H]- 604.43477 236.5
[M]+ 583.45955 236.0
[M]- 583.46065 236.0
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.