CID 463492

174740-55-7

Structural Information

Molecular Formula
C44H72N2O5
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)NCCCCCCCC(=O)N6CCCC(C6)C(=O)O
InChI
InChI=1S/C44H72N2O5/c1-29(2)31-18-23-44(39(51)45-26-12-10-8-9-11-15-36(48)46-27-13-14-30(28-46)38(49)50)25-24-42(6)32(37(31)44)16-17-34-41(5)21-20-35(47)40(3,4)33(41)19-22-43(34,42)7/h30-35,37,47H,1,8-28H2,2-7H3,(H,45,51)(H,49,50)/t30?,31-,32+,33-,34+,35-,37+,41-,42+,43+,44-/m0/s1
InChIKey
RAWGAUNJKVCURV-RCMWLUAKSA-N
Compound name
1-[8-[[(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]octanoyl]piperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.5441 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.55138 268.9
[M+Na]+ 731.53332 264.0
[M-H]- 707.53682 266.4
[M+NH4]+ 726.57792 277.7
[M+K]+ 747.50726 258.4
[M+H-H2O]+ 691.54136 260.0
[M+HCOO]- 753.54230 256.5
[M+CH3COO]- 767.55795 283.6
[M+Na-2H]- 729.51877 257.4
[M]+ 708.54355 258.1
[M]- 708.54465 258.1
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.