CID 3075066

171259-65-7

Structural Information

Molecular Formula
C60H89N3O25
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](CC(=O)OC)C(=O)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)N[C@@H](CC(=O)OC)C(=O)OC)O)O)O)C)(C)C(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChI
InChI=1S/C60H89N3O25/c1-55(2)33-14-17-60(7)46(32(64)22-27-28-26-57(4,19-18-56(28,3)20-21-59(27,60)6)54(78)63-31(51(77)84-13)25-37(67)81-10)58(33,5)16-15-34(55)85-53-45(41(71)40(70)44(87-53)48(74)62-30(50(76)83-12)24-36(66)80-9)88-52-42(72)38(68)39(69)43(86-52)47(73)61-29(49(75)82-11)23-35(65)79-8/h22,28-31,33-34,38-46,52-53,68-72H,14-21,23-26H2,1-13H3,(H,61,73)(H,62,74)(H,63,78)/t28-,29-,30-,31-,33-,34-,38-,39-,40-,41-,42+,43-,44-,45+,46+,52-,53-,56+,57-,58-,59+,60+/m0/s1
InChIKey
MUXUTYDFBZFEKV-MYIQWSIASA-N
Compound name
dimethyl (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)-1,4-dimethoxy-1,4-dioxobutan-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]-6-[[(2S)-1,4-dimethoxy-1,4-dioxobutan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1251.5785 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1252.5858 357.9
[M+Na]+ 1274.5677 352.9
[M-H]- 1250.5712 362.2
[M+NH4]+ 1269.6123 357.3
[M+K]+ 1290.5417 341.0
[M+H-H2O]+ 1234.5758 343.8
[M+HCOO]- 1296.5767 356.5
[M+CH3COO]- 1310.5924 357.4
[M+Na-2H]- 1272.5532 389.4
[M]+ 1251.5780 366.8
[M]- 1251.5790 366.8
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.