CID 6476844

(s)-tetrazole-1,2,3,4-tetrahydrorapamycin

Structural Information

Molecular Formula
C52H83N5O12
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)C5=NNN=N5)O)C)OC)\C
InChI
InChI=1S/C52H83N5O12/c1-30-16-12-11-13-17-31(2)42(65-8)28-38-21-19-36(7)52(64,69-38)48(61)50(62)57-23-15-14-18-40(57)51(63)68-43(33(4)26-37-20-22-39(44(27-37)66-9)49-53-55-56-54-49)29-41(58)32(3)25-35(6)46(60)47(67-10)45(59)34(5)24-30/h17,25,30,32-34,36-40,42-44,46-47,60,64H,11-16,18-24,26-29H2,1-10H3,(H,53,54,55,56)/b31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40+,42+,43+,44-,46-,47+,52-/m1/s1
InChIKey
UVSAYFMGSLWDAM-FPGVAQFLSA-N
Compound name
(1R,9S,12S,15R,16E,18R,19R,21R,23R,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-12-[(2R)-1-[(1S,3R,4R)-3-methoxy-4-(2H-tetrazol-5-yl)cyclohexyl]propan-2-yl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,28-diene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

969.6038 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.61108 300.5
[M+Na]+ 992.59302 304.0
[M-H]- 968.59652 290.9
[M+NH4]+ 987.63762 297.7
[M+K]+ 1008.5670 282.8
[M+H-H2O]+ 952.60106 273.1
[M+HCOO]- 1014.6020 298.2
[M+CH3COO]- 1028.6177 300.7
[M+Na-2H]- 990.57847 306.0
[M]+ 969.60325 304.9
[M]- 969.60435 304.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.