CID 137662332

Chembl4106241

Structural Information

Molecular Formula
C46H79N3O15S
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC(C(C)(C)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)C)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C46H79N3O15S/c1-41(2)28-12-17-44(6)29(43(28,5)15-13-30(41)64-40-37(57)36(56)35(55)27(21-50)63-40)19-26(51)34-23(11-16-45(34,44)7)46(8,62)18-14-31(42(3,4)61)65-22-25(38(58)48-20-33(53)54)49-32(52)10-9-24(47)39(59)60/h23-31,34-37,40,50-51,55-57,61-62H,9-22,47H2,1-8H3,(H,48,58)(H,49,52)(H,53,54)(H,59,60)/t23-,24-,25-,26+,27+,28-,29+,30-,31?,34-,35+,36-,37+,40-,43-,44+,45+,46-/m0/s1
InChIKey
IMBKMQHOHNTZRB-SHXYBYRDSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(6S)-2,6-dihydroxy-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.5232 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.53048 283.9
[M+Na]+ 968.51242 285.9
[M-H]- 944.51592 285.5
[M+NH4]+ 963.55702 285.9
[M+K]+ 984.48636 280.9
[M+H-H2O]+ 928.52046 269.5
[M+HCOO]- 990.52140 286.5
[M+CH3COO]- 1004.5371 289.2
[M+Na-2H]- 966.49787 313.9
[M]+ 945.52265 300.5
[M]- 945.52375 300.5
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.