CID 6476853

(s)-nohac-rapamycin

Structural Information

Molecular Formula
C54H83N3O16
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)C)O
InChI
InChI=1S/C54H83N3O16/c1-31-17-13-12-14-18-32(2)43(57(68)38(8)58)29-40-22-20-37(7)54(66,72-40)50(62)51(63)56-24-16-15-19-42(56)53(65)71-45(34(4)27-39-21-23-41(46(28-39)69-10)52(64)73-55(9)67)30-44(59)33(3)26-36(6)48(61)49(70-11)47(60)35(5)25-31/h12-14,17-18,26,31,33-35,37,39-43,45-46,48-49,61,66-68H,15-16,19-25,27-30H2,1-11H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,39+,40+,41-,42+,43+,45+,46-,48-,49+,54-/m1/s1
InChIKey
NBBYTQVXYKRVKJ-CARAJPDUSA-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-[acetyl(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

1029.5774 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.5847 327.0
[M+Na]+ 1052.5666 328.7
[M-H]- 1028.5701 325.5
[M+NH4]+ 1047.6112 326.3
[M+K]+ 1068.5406 308.3
[M+H-H2O]+ 1012.5747 300.0
[M+HCOO]- 1074.5756 326.2
[M+CH3COO]- 1088.5913 328.1
[M+Na-2H]- 1050.5521 350.8
[M]+ 1029.5769 341.6
[M]- 1029.5779 341.6
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.