CID 6476846

(r)-oco-morpholine-1,2,3,4-tetrahydrorapamycin

Structural Information

Molecular Formula
C56H90N2O15
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)ON5CCOCC5)O)C)OC)\C
InChI
InChI=1S/C56H90N2O15/c1-34-16-12-11-13-17-35(2)46(67-8)32-42-21-19-40(7)56(66,72-42)52(62)53(63)58-23-15-14-18-44(58)55(65)71-47(33-45(59)36(3)29-39(6)50(61)51(69-10)49(60)38(5)28-34)37(4)30-41-20-22-43(48(31-41)68-9)54(64)73-57-24-26-70-27-25-57/h17,29,34,36-38,40-44,46-48,50-51,61,66H,11-16,18-28,30-33H2,1-10H3/b35-17+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43-,44+,46+,47+,48-,50-,51+,56-/m1/s1
InChIKey
LOMJPKVOMWMRRS-IQWOMIBUSA-N
Compound name
morpholin-4-yl (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

1030.6342 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.6415 327.7
[M+Na]+ 1053.6234 328.6
[M-H]- 1029.6269 320.9
[M+NH4]+ 1048.6680 325.1
[M+K]+ 1069.5974 308.1
[M+H-H2O]+ 1013.6315 302.8
[M+HCOO]- 1075.6324 325.2
[M+CH3COO]- 1089.6481 327.1
[M+Na-2H]- 1051.6089 344.0
[M]+ 1030.6337 332.8
[M]- 1030.6347 332.8
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.