CID 6476845

(r)-oconmeome-1,2,3,4-tetrahydrorapamycin

Structural Information

Molecular Formula
C54H88N2O15
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)OC)O)C)OC)\C
InChI
InChI=1S/C54H88N2O15/c1-32-18-14-13-15-19-33(2)44(65-9)30-40-23-21-38(7)54(64,70-40)50(60)51(61)56-25-17-16-20-42(56)53(63)69-45(31-43(57)34(3)27-37(6)48(59)49(67-11)47(58)36(5)26-32)35(4)28-39-22-24-41(46(29-39)66-10)52(62)71-55(8)68-12/h19,27,32,34-36,38-42,44-46,48-49,59,64H,13-18,20-26,28-31H2,1-12H3/b33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,42+,44+,45+,46-,48-,49+,54-/m1/s1
InChIKey
SXVFCFZFKOTGPC-DWVUXXBZSA-N
Compound name
[methoxy(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

1004.61847 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.6257 327.8
[M+Na]+ 1027.6077 329.7
[M-H]- 1003.6112 323.8
[M+NH4]+ 1022.6523 326.2
[M+K]+ 1043.5816 308.3
[M+H-H2O]+ 987.61573 301.6
[M+HCOO]- 1049.6167 326.3
[M+CH3COO]- 1063.6323 328.2
[M+Na-2H]- 1025.5931 348.1
[M]+ 1004.6179 336.1
[M]- 1004.6190 336.1
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.