CID 3074465

158109-41-2

Structural Information

Molecular Formula
C63H95N3O25
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](CCC(=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](CCC(=O)OC)C(=O)OC)O)O)O)C)(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC
InChI
InChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31-,32-,33-,34-,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,55-,56-,59+,60-,61-,62+,63+/m0/s1
InChIKey
FIUAWIPUZBNQLS-CJBIJOACSA-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)-1,5-dimethoxy-1,5-dioxopentan-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)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1293.6255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1294.6328 364.0
[M+Na]+ 1316.6147 359.0
[M-H]- 1292.6182 368.3
[M+NH4]+ 1311.6593 363.3
[M+K]+ 1332.5887 346.8
[M+H-H2O]+ 1276.6228 349.7
[M+HCOO]- 1338.6237 362.4
[M+CH3COO]- 1352.6394 363.2
[M+Na-2H]- 1314.6002 395.8
[M]+ 1293.6250 372.7
[M]- 1293.6260 372.7
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.