CID 6476841

Rapamycin deriv

Structural Information

Molecular Formula
C51H83NO13
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)O)O)C)OC)\C
InChI
InChI=1S/C51H83NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h17,25,30,32-34,36-40,42-44,46-47,53,56,60H,11-16,18-24,26-29H2,1-10H3/b31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKey
YTETXIMOXNLMAH-DZDWQSEDSA-N
Compound name
(1R,9S,12S,15R,16E,18R,19R,21R,23R,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-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

917.5864 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.59368 311.1
[M+Na]+ 940.57562 314.2
[M-H]- 916.57912 305.2
[M+NH4]+ 935.62022 309.3
[M+K]+ 956.54956 293.3
[M+H-H2O]+ 900.58366 285.6
[M+HCOO]- 962.58460 309.8
[M+CH3COO]- 976.60025 312.2
[M+Na-2H]- 938.56107 328.8
[M]+ 917.58585 315.8
[M]- 917.58695 315.8
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.