CID 6476849

(r)-oco-nme^2-1,2,3,4-tetrahydrorapamycin

Structural Information

Molecular Formula
C54H88N2O14
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)C)O)C)OC)\C
InChI
InChI=1S/C54H88N2O14/c1-32-18-14-13-15-19-33(2)44(65-10)30-40-23-21-38(7)54(64,69-40)50(60)51(61)56-25-17-16-20-42(56)53(63)68-45(35(4)28-39-22-24-41(46(29-39)66-11)52(62)70-55(8)9)31-43(57)34(3)27-37(6)48(59)49(67-12)47(58)36(5)26-32/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
WMOBBKDWBPXYEO-DWVUXXBZSA-N
Compound name
dimethylamino (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

988.62354 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.63082 326.6
[M+Na]+ 1011.6128 328.8
[M-H]- 987.61626 322.6
[M+NH4]+ 1006.6574 325.2
[M+K]+ 1027.5867 307.4
[M+H-H2O]+ 971.62080 300.3
[M+HCOO]- 1033.6217 325.3
[M+CH3COO]- 1047.6374 327.2
[M+Na-2H]- 1009.5982 347.1
[M]+ 988.62299 335.8
[M]- 988.62409 335.8
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.