CID 463464

150840-51-0

Structural Information

Molecular Formula
C40H66N2O5
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)NCC(=O)NCCCCCCCC(=O)O
InChI
InChI=1S/C40H66N2O5/c1-26(2)27-16-21-40(35(47)42-25-32(44)41-24-12-10-8-9-11-13-33(45)46)23-22-38(6)28(34(27)40)14-15-30-37(5)19-18-31(43)36(3,4)29(37)17-20-39(30,38)7/h27-31,34,43H,1,8-25H2,2-7H3,(H,41,44)(H,42,47)(H,45,46)/t27-,28+,29-,30+,31-,34+,37-,38+,39+,40-/m0/s1
InChIKey
YKVWITPBSDMGRO-KUFQZFQGSA-N
Compound name
8-[[2-[[(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]acetyl]amino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.4972 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.50448 254.5
[M+Na]+ 677.48642 251.6
[M-H]- 653.48992 251.5
[M+NH4]+ 672.53102 267.4
[M+K]+ 693.46036 246.3
[M+H-H2O]+ 637.49446 249.2
[M+HCOO]- 699.49540 248.7
[M+CH3COO]- 713.51105 276.9
[M+Na-2H]- 675.47187 247.7
[M]+ 654.49665 247.9
[M]- 654.49775 247.9
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.