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

1
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

literature stripe

Patent stripe

patents stripe