CID 6476866

(s)-nohco-nme2-rapamycin

Structural Information

Molecular Formula
C55H86N4O16
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)N(C)C)O
InChI
InChI=1S/C55H86N4O16/c1-32-18-14-13-15-19-33(2)43(59(70)54(67)56(8)9)30-40-23-21-38(7)55(68,74-40)50(63)51(64)58-25-17-16-20-42(58)53(66)73-45(35(4)28-39-22-24-41(46(29-39)71-11)52(65)75-57(10)69)31-44(60)34(3)27-37(6)48(62)49(72-12)47(61)36(5)26-32/h13-15,18-19,27,32,34-36,38-43,45-46,48-49,62,68-70H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,42+,43+,45+,46-,48-,49+,55-/m1/s1
InChIKey
BPPPTKWTRDTZGK-QIOQRFHBSA-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)-30-[dimethylcarbamoyl(hydroxy)amino]-1,18-dihydroxy-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

1058.6039 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.6112 335.3
[M+Na]+ 1081.5931 336.5
[M-H]- 1057.5966 334.6
[M+NH4]+ 1076.6377 334.8
[M+K]+ 1097.5671 316.6
[M+H-H2O]+ 1041.6012 307.9
[M+HCOO]- 1103.6021 334.5
[M+CH3COO]- 1117.6178 336.1
[M+Na-2H]- 1079.5786 361.4
[M]+ 1058.6034 352.4
[M]- 1058.6044 352.4
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.