CID 3075065

171259-64-6

Structural Information

Molecular Formula
C60H89N3O19
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)N7CCC[C@H]7C(=O)OC)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)N9CCC[C@H]9C(=O)OC)O)O)O)C)(C)C(=O)N1CCC[C@H]1C(=O)OC
InChI
InChI=1S/C60H89N3O19/c1-55(2)36-17-20-60(7)46(35(64)28-30-31-29-57(4,22-21-56(31,3)23-24-59(30,60)6)54(75)63-27-13-16-34(63)51(74)78-10)58(36,5)19-18-37(55)79-53-45(41(68)40(67)44(81-53)48(71)62-26-12-15-33(62)50(73)77-9)82-52-42(69)38(65)39(66)43(80-52)47(70)61-25-11-14-32(61)49(72)76-8/h28,31-34,36-46,52-53,65-69H,11-27,29H2,1-10H3/t31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,52-,53-,56+,57-,58-,59+,60+/m0/s1
InChIKey
YTKUNMJJLLHRHL-BUPCEYEYSA-N
Compound name
methyl (2S)-1-[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-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)-2-methoxycarbonylpyrrolidine-1-carbonyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1155.609 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.6163 336.5
[M+Na]+ 1178.5982 336.8
[M-H]- 1154.6017 336.2
[M+NH4]+ 1173.6428 336.3
[M+K]+ 1194.5722 329.9
[M+H-H2O]+ 1138.6063 322.6
[M+HCOO]- 1200.6072 336.0
[M+CH3COO]- 1214.6229 337.4
[M+Na-2H]- 1176.5837 346.7
[M]+ 1155.6085 342.9
[M]- 1155.6095 342.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.