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 326.1
[M+Na]+ 1178.5982 325.3
[M+NH4]+ 1173.6428 326.7
[M+K]+ 1194.5722 331.0
[M-H]- 1154.6017 322.2
[M+Na-2H]- 1176.5837 337.8
[M]+ 1155.6085 326.0
[M]- 1155.6095 326.0
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.