CID 515043

Lh-55

Structural Information

Molecular Formula
C47H77NO7
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)OC(=O)CC(C)(C)C(=O)O)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C47H77NO7/c1-31(2)32-21-26-47(40(52)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-27-45(8)33(39(32)47)19-20-35-44(7)24-23-36(55-38(51)30-42(3,4)41(53)54)43(5,6)34(44)22-25-46(35,45)9/h32-36,39H,1,10-30H2,2-9H3,(H,48,52)(H,49,50)(H,53,54)/t32-,33+,34-,35+,36-,39+,44-,45+,46+,47-/m0/s1
InChIKey
VTASNVPQADZTNQ-OLPGORLFSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-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

3
References

6
Patents

767.57 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.57728 279.0
[M+Na]+ 790.55922 273.3
[M-H]- 766.56272 274.3
[M+NH4]+ 785.60382 287.1
[M+K]+ 806.53316 270.0
[M+H-H2O]+ 750.56726 275.4
[M+HCOO]- 812.56820 267.8
[M+CH3COO]- 826.58385 294.5
[M+Na-2H]- 788.54467 271.3
[M]+ 767.56945 276.4
[M]- 767.57055 276.4
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

patents stripe