CID 6475651

Desmethylrapamycin

Structural Information

Molecular Formula
C50H77NO12
SMILES
CC1CCC2CC(/C(=C/C=C/C=C/C(CC(C(=O)C(C(/C(=C/C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)C)O)C)/C)O)O)C)C)/C)OC
InChI
InChI=1S/C50H77NO12/c1-29-15-11-10-12-16-30(2)42(61-9)27-38-20-18-36(8)50(60,63-38)47(57)48(58)51-22-14-13-17-39(51)49(59)62-43(33(5)26-37-19-21-40(52)32(4)25-37)28-41(53)31(3)24-35(7)45(55)46(56)44(54)34(6)23-29/h10-12,15-16,24,29,31-34,36-40,42-43,45-46,52,55-56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,35-24+
InChIKey
YJEYTLWOXPHQHA-NWOGKBPJSA-N
Compound name
(16E,24E,26E,28E)-1,18,19-trihydroxy-12-[1-(4-hydroxy-3-methylcyclohexyl)propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

81
Patents

883.54456 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.55184 301.6
[M+Na]+ 906.53378 306.2
[M-H]- 882.53728 296.6
[M+NH4]+ 901.57838 300.7
[M+K]+ 922.50772 285.1
[M+H-H2O]+ 866.54182 276.0
[M+HCOO]- 928.54276 301.4
[M+CH3COO]- 942.55841 303.9
[M+Na-2H]- 904.51923 319.8
[M]+ 883.54401 309.9
[M]- 883.54511 309.9
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

patents stripe