CID 172866239

Laporolimus

Structural Information

Molecular Formula
C58H89NO14
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C5CCCCC5)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C58H89NO14/c1-35-19-13-11-14-20-36(2)48(68-8)33-44-26-24-41(7)58(67,73-44)54(63)55(64)59-28-18-17-23-45(59)57(66)72-49(34-46(60)37(3)30-40(6)52(62)53(70-10)51(61)39(5)29-35)38(4)31-42-25-27-47(50(32-42)69-9)71-56(65)43-21-15-12-16-22-43/h11,13-14,19-20,30,35,37-39,41-45,47-50,52-53,62,67H,12,15-18,21-29,31-34H2,1-10H3/b14-11+,19-13+,36-20+,40-30+/t35-,37-,38-,39-,41-,42+,44+,45+,47-,48+,49+,50-,52-,53+,58-/m1/s1
InChIKey
CFHQWCVHPJFPBS-IMPNTQJQSA-N
Compound name
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1023.6283 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.6356 331.7
[M+Na]+ 1046.6175 335.1
[M-H]- 1022.6210 327.5
[M+NH4]+ 1041.6621 330.4
[M+K]+ 1062.5915 312.9
[M+H-H2O]+ 1006.6256 304.5
[M+HCOO]- 1068.6265 330.4
[M+CH3COO]- 1082.6422 332.2
[M+Na-2H]- 1044.6030 349.5
[M]+ 1023.6278 340.8
[M]- 1023.6288 340.8
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.