CID 6476854

(s)-noconh2-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)NOC(=O)N
InChI
InChI=1S/C53H82N4O16/c1-30-16-12-11-13-17-31(2)40(55-72-52(54)65)28-38-21-19-36(7)53(66,71-38)48(61)49(62)57-23-15-14-18-41(57)51(64)70-43(33(4)26-37-20-22-39(44(27-37)68-9)50(63)73-56(8)67)29-42(58)32(3)25-35(6)46(60)47(69-10)45(59)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-44,46-47,55,60,66-67H,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
BHAXQOKGFZRUOL-DMUKDJMOSA-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-(carbamoyloxyamino)-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

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5799 326.4
[M+Na]+ 1053.5618 327.8
[M-H]- 1029.5653 323.7
[M+NH4]+ 1048.6064 325.4
[M+K]+ 1069.5358 309.5
[M+H-H2O]+ 1013.5699 299.5
[M+HCOO]- 1075.5708 325.3
[M+CH3COO]- 1089.5865 327.1
[M+Na-2H]- 1051.5473 351.3
[M]+ 1030.5721 339.7
[M]- 1030.5731 339.7
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.