CID 6476855

(s)-nohcoome-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)N(C(=O)OC)O
InChI
InChI=1S/C54H83N3O17/c1-31-17-13-12-14-18-32(2)42(57(68)53(65)71-11)29-39-22-20-37(7)54(66,73-39)49(61)50(62)56-24-16-15-19-41(56)52(64)72-44(34(4)27-38-21-23-40(45(28-38)69-9)51(63)74-55(8)67)30-43(58)33(3)26-36(6)47(60)48(70-10)46(59)35(5)25-31/h12-14,17-18,26,31,33-35,37-42,44-45,47-48,60,66-68H,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
ZSPIXZFLCHHQNR-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-30-[hydroxy(methoxycarbonyl)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

1045.5723 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5796 328.1
[M+Na]+ 1068.5615 329.6
[M-H]- 1044.5650 326.6
[M+NH4]+ 1063.6061 327.3
[M+K]+ 1084.5355 309.2
[M+H-H2O]+ 1028.5696 301.3
[M+HCOO]- 1090.5705 327.2
[M+CH3COO]- 1104.5862 329.0
[M+Na-2H]- 1066.5470 351.7
[M]+ 1045.5718 341.7
[M]- 1045.5728 341.7
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.