CID 3012616

Pentanamide, n,n'-(iminodi-2,1-ethanediyl)bis[4-[(3a,7a,8x,9x,12a,14x,17b)-3,7,13-trihydroxy-10,12-dimethylgonan-17-yl]-

Structural Information

Molecular Formula
C52H89N3O8
SMILES
C[C@H]1CC2C([C@@H](CC3[C@@]2(CC[C@H](C3)O)C)O)C4[C@]1([C@H](CC4)[C@H](C)CCC(=O)NCCNCCNC(=O)CC[C@@H](C)[C@H]5CCC6[C@@]5([C@H](CC7C6[C@@H](CC8[C@@]7(CC[C@H](C8)O)C)O)C)O)O
InChI
InChI=1S/C52H89N3O8/c1-29(37-9-11-39-47-41(23-31(3)51(37,39)62)49(5)17-15-35(56)25-33(49)27-43(47)58)7-13-45(60)54-21-19-53-20-22-55-46(61)14-8-30(2)38-10-12-40-48-42(24-32(4)52(38,40)63)50(6)18-16-36(57)26-34(50)28-44(48)59/h29-44,47-48,53,56-59,62-63H,7-28H2,1-6H3,(H,54,60)(H,55,61)/t29-,30-,31+,32+,33?,34?,35-,36-,37-,38-,39?,40?,41?,42?,43-,44-,47?,48?,49+,50+,51+,52+/m1/s1
InChIKey
QDXQTRRRHGCHSW-WMKNKBEVSA-N
Compound name
(4R)-4-[(3R,7R,10S,12S,13S,17R)-3,7,13-trihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[[(4R)-4-[(3R,7R,10S,12S,13S,17R)-3,7,13-trihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylamino]ethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

883.665 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.67228 323.6
[M+Na]+ 906.65422 325.5
[M-H]- 882.65772 320.8
[M+NH4]+ 901.69882 324.3
[M+K]+ 922.62816 326.5
[M+H-H2O]+ 866.66226 306.8
[M+HCOO]- 928.66320 324.2
[M+CH3COO]- 942.67885 326.0
[M+Na-2H]- 904.63967 342.8
[M]+ 883.66445 335.8
[M]- 883.66555 335.8
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.