CID 3071571

137734-07-7

Structural Information

Molecular Formula
C72H95N3O19
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)OC)O)O)O)C)(C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C72H95N3O19/c1-67(2)48-26-29-72(7)58(47(76)37-42-43-38-69(4,31-30-68(43,3)32-33-71(42,72)6)66(87)75-46(63(86)90-10)36-41-24-18-13-19-25-41)70(48,5)28-27-49(67)91-65-57(53(80)52(79)56(93-65)60(83)74-45(62(85)89-9)35-40-22-16-12-17-23-40)94-64-54(81)50(77)51(78)55(92-64)59(82)73-44(61(84)88-8)34-39-20-14-11-15-21-39/h11-25,37,43-46,48-58,64-65,77-81H,26-36,38H2,1-10H3,(H,73,82)(H,74,83)(H,75,87)/t43-,44-,45-,46-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,64-,65-,68+,69-,70-,71+,72+/m0/s1
InChIKey
VZVZCURKFCIYNZ-FFTWKVOBSA-N
Compound name
methyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1305.656 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1306.6633 376.2
[M+Na]+ 1328.6452 378.0
[M-H]- 1304.6487 380.7
[M+NH4]+ 1323.6898 378.1
[M+K]+ 1344.6192 364.0
[M+H-H2O]+ 1288.6533 358.9
[M+HCOO]- 1350.6542 376.8
[M+CH3COO]- 1364.6699 377.2
[M+Na-2H]- 1326.6307 406.0
[M]+ 1305.6555 400.1
[M]- 1305.6565 400.1
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.