CID 6476851

(s)-nhco2ome-rapamycin

Structural Information

Molecular Formula
C54H83N3O17
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)OC
InChI
InChI=1S/C54H83N3O17/c1-31-17-13-12-14-18-32(2)41(55-73-53(65)70-11)29-39-22-20-37(7)54(66,72-39)49(61)50(62)57-24-16-15-19-42(57)52(64)71-44(34(4)27-38-21-23-40(45(28-38)68-9)51(63)74-56(8)67)30-43(58)33(3)26-36(6)47(60)48(69-10)46(59)35(5)25-31/h12-14,17-18,26,31,33-35,37-42,44-45,47-48,55,60,66-67H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40-,41+,42+,44+,45-,47-,48+,54-/m1/s1
InChIKey
QKWZVSILHULHGI-CISJQYOESA-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-19-methoxy-30-(methoxycarbonyloxyamino)-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

1045.5723 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5796 327.6
[M+Na]+ 1068.5615 329.2
[M-H]- 1044.5650 325.2
[M+NH4]+ 1063.6061 326.6
[M+K]+ 1084.5355 309.0
[M+H-H2O]+ 1028.5696 301.1
[M+HCOO]- 1090.5705 326.5
[M+CH3COO]- 1104.5862 328.4
[M+Na-2H]- 1066.5470 350.5
[M]+ 1045.5718 339.4
[M]- 1045.5728 339.4
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.