CID 6476862

(s)-nohcon-piperidyl-rapamycin

Structural Information

Molecular Formula
C58H91N5O16
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)C(=O)ON(C)O)C)/C)O)OC)C)C)/C)N(C(=O)NN5CCCCC5)O
InChI
InChI=1S/C58H91N5O16/c1-35-19-13-11-14-20-36(2)46(63(74)57(71)59-61-26-16-12-17-27-61)33-43-24-22-41(7)58(72,78-43)53(67)54(68)62-28-18-15-21-45(62)56(70)77-48(38(4)31-42-23-25-44(49(32-42)75-9)55(69)79-60(8)73)34-47(64)37(3)30-40(6)51(66)52(76-10)50(65)39(5)29-35/h11,13-14,19-20,30,35,37-39,41-46,48-49,51-52,66,72-74H,12,15-18,21-29,31-34H2,1-10H3,(H,59,71)/b14-11+,19-13+,36-20+,40-30+/t35-,37-,38-,39-,41-,42+,43+,44-,45+,46+,48+,49-,51-,52+,58-/m1/s1
InChIKey
QBIITXUQYSPRRE-CJSCCBSJSA-N
Compound name
[hydroxy(methyl)amino] (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-30-[hydroxy(piperidin-1-ylcarbamoyl)amino]-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1113.6461 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.6534 341.9
[M+Na]+ 1136.6353 342.4
[M-H]- 1112.6388 338.3
[M+NH4]+ 1131.6799 340.2
[M+K]+ 1152.6093 323.2
[M+H-H2O]+ 1096.6434 313.1
[M+HCOO]- 1158.6443 339.7
[M+CH3COO]- 1172.6600 341.1
[M+Na-2H]- 1134.6208 364.8
[M]+ 1113.6456 355.5
[M]- 1113.6466 355.5
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.