CID 6476850

(r)-oco-n(oh)me-1,2,3,4-tetrahydrorapamycin

Structural Information

Molecular Formula
C53H86N2O15
SMILES
C[C@@H]1CCCC/C=C(/[C@H](C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C1)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)C(=O)ON(C)O)O)C)OC)\C
InChI
InChI=1S/C53H86N2O15/c1-31-17-13-12-14-18-32(2)43(65-9)29-39-22-20-37(7)53(63,69-39)49(59)50(60)55-24-16-15-19-41(55)52(62)68-44(34(4)27-38-21-23-40(45(28-38)66-10)51(61)70-54(8)64)30-42(56)33(3)26-36(6)47(58)48(67-11)46(57)35(5)25-31/h18,26,31,33-35,37-41,43-45,47-48,58,63-64H,12-17,19-25,27-30H2,1-11H3/b32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40-,41+,43+,44+,45-,47-,48+,53-/m1/s1
InChIKey
ANYITXGIOPQLKS-UIQAHRLVSA-N
Compound name
[hydroxy(methyl)amino] (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23R,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-16,28-dien-12-yl]propyl]-2-methoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

990.60284 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.61012 323.5
[M+Na]+ 1013.5921 325.3
[M-H]- 989.59556 319.3
[M+NH4]+ 1008.6367 321.9
[M+K]+ 1029.5660 304.7
[M+H-H2O]+ 973.60010 297.4
[M+HCOO]- 1035.6010 322.1
[M+CH3COO]- 1049.6167 324.1
[M+Na-2H]- 1011.5775 344.0
[M]+ 990.60229 331.7
[M]- 990.60339 331.7
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.