CID 6476852

(r)-nohconh2-rapamycin

Structural Information

Molecular Formula
C53H82N4O16
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)O
InChI
InChI=1S/C53H82N4O16/c1-30-16-12-11-13-17-31(2)41(57(68)52(54)65)28-38-21-19-36(7)53(66,72-38)48(61)49(62)56-23-15-14-18-40(56)51(64)71-43(33(4)26-37-20-22-39(44(27-37)69-9)50(63)73-55(8)67)29-42(58)32(3)25-35(6)46(60)47(70-10)45(59)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-44,46-47,60,66-68H,14-15,18-24,26-29H2,1-10H3,(H2,54,65)/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39-,40+,41-,43+,44-,46-,47+,53-/m1/s1
InChIKey
AMAYPXDSGZDKMY-FLJCMBSFSA-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)-30-[carbamoyl(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

1030.5726 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5799 327.2
[M+Na]+ 1053.5618 328.4
[M-H]- 1029.5653 325.4
[M+NH4]+ 1048.6064 326.4
[M+K]+ 1069.5358 309.9
[M+H-H2O]+ 1013.5699 300.0
[M+HCOO]- 1075.5708 326.3
[M+CH3COO]- 1089.5865 328.1
[M+Na-2H]- 1051.5473 352.8
[M]+ 1030.5721 342.3
[M]- 1030.5731 342.3
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.