CID 496925

Chembl344398

Structural Information

Molecular Formula
C44H74N2O5
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([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(=C)C
InChI
InChI=1S/C44H74N2O5/c1-28(2)27-32(38(49)50)46-36(48)15-13-11-10-12-14-26-45-39(51)44-23-18-30(29(3)4)37(44)31-16-17-34-41(7)21-20-35(47)40(5,6)33(41)19-22-43(34,9)42(31,8)24-25-44/h28,30-35,37,47H,3,10-27H2,1-2,4-9H3,(H,45,51)(H,46,48)(H,49,50)/t30-,31+,32-,33-,34+,35-,37+,41-,42+,43+,44-/m0/s1
InChIKey
KTRWZTIJMMMZPH-SSNUKKFOSA-N
Compound name
(2S)-2-[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]octanoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

710.55975 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.56703 267.2
[M+Na]+ 733.54897 261.9
[M-H]- 709.55247 263.0
[M+NH4]+ 728.59357 277.5
[M+K]+ 749.52291 257.8
[M+H-H2O]+ 693.55701 263.0
[M+HCOO]- 755.55795 258.1
[M+CH3COO]- 769.57360 288.9
[M+Na-2H]- 731.53442 257.1
[M]+ 710.55920 260.6
[M]- 710.56030 260.6
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.