CID 102514953

Adenosylhopane

Structural Information

Molecular Formula
C40H63N5O3
SMILES
CC(CCC1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC[C@]5([C@H]4CC[C@@]6([C@@H]5CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CCCC8(C)C)C)C)C)C
InChI
InChI=1S/C40H63N5O3/c1-23(9-10-26-31(46)32(47)35(48-26)45-22-44-30-33(41)42-21-43-34(30)45)24-13-18-37(4)25(24)14-19-39(6)28(37)11-12-29-38(5)17-8-16-36(2,3)27(38)15-20-40(29,39)7/h21-29,31-32,35,46-47H,8-20H2,1-7H3,(H2,41,42,43)/t23?,24?,25-,26?,27-,28+,29+,31+,32+,35+,37-,38-,39+,40+/m0/s1
InChIKey
YCIUCIBXUZOYMY-LXTOLZRMSA-N
Compound name
(3S,4R,5R)-2-[3-[(3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]butyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

661.4931 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.50038 255.7
[M+Na]+ 684.48232 261.1
[M+NH4]+ 679.52692 267.4
[M+K]+ 700.45626 252.0
[M-H]- 660.48582 260.0
[M+Na-2H]- 682.46777 255.3
[M]+ 661.49255 258.1
[M]- 661.49365 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.