CID 163408871

Hiv-1 inhibitor-27

Structural Information

Molecular Formula
C46H78N2O7
SMILES
CC(C)C[C@@H]([C@H](CC(=O)O)O)NC(=O)CCCCCCCNC(=O)[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)C(=O)C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C46H78N2O7/c1-29(2)25-31(32(49)27-38(53)54)48-37(52)15-13-11-10-12-14-24-47-40(55)46-22-20-41(3,4)28-30(46)39-33(50)26-35-43(7)18-17-36(51)42(5,6)34(43)16-19-44(35,8)45(39,9)21-23-46/h29-32,34-36,39,49,51H,10-28H2,1-9H3,(H,47,55)(H,48,52)(H,53,54)/t30-,31-,32-,34-,35+,36-,39-,43-,44+,45+,46-/m0/s1
InChIKey
BNUZALUKJXRLPV-IBKCJNAWSA-N
Compound name
(3S,4S)-4-[8-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.58093 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.58821 271.4
[M+Na]+ 793.57015 266.1
[M-H]- 769.57365 265.1
[M+NH4]+ 788.61475 278.8
[M+K]+ 809.54409 265.4
[M+H-H2O]+ 753.57819 267.0
[M+HCOO]- 815.57913 258.4
[M+CH3COO]- 829.59478 297.7
[M+Na-2H]- 791.55560 303.1
[M]+ 770.58038 266.4
[M]- 770.58148 266.4
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

No patent data available for this compound.