CID 6476865

(r)-nohco-morpholine-rapamycin

Structural Information

Molecular Formula
C57H88N4O17
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)N5CCOCC5)O
InChI
InChI=1S/C57H88N4O17/c1-34-16-12-11-13-17-35(2)45(61(72)56(69)59-24-26-75-27-25-59)32-42-21-19-40(7)57(70,77-42)52(65)53(66)60-23-15-14-18-44(60)55(68)76-47(37(4)30-41-20-22-43(48(31-41)73-9)54(67)78-58(8)71)33-46(62)36(3)29-39(6)50(64)51(74-10)49(63)38(5)28-34/h11-13,16-17,29,34,36-38,40-45,47-48,50-51,64,70-72H,14-15,18-28,30-33H2,1-10H3/b13-11+,16-12+,35-17+,39-29+/t34-,36-,37-,38-,40-,41+,42+,43-,44+,45-,47+,48-,50-,51+,57-/m1/s1
InChIKey
KYIMKUHOOXNLDR-AZRPAFQSSA-N
Compound name
[hydroxy(methyl)amino] (1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30R,32S,35R)-1,18-dihydroxy-30-[hydroxy(morpholine-4-carbonyl)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

1100.6145 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.6218 336.5
[M+Na]+ 1123.6037 336.5
[M-H]- 1099.6072 333.0
[M+NH4]+ 1118.6483 334.8
[M+K]+ 1139.5777 317.4
[M+H-H2O]+ 1083.6118 310.4
[M+HCOO]- 1145.6127 334.5
[M+CH3COO]- 1159.6284 336.1
[M+Na-2H]- 1121.5892 358.4
[M]+ 1100.6140 349.5
[M]- 1100.6150 349.5
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

No patent data available for this compound.