CID 6476868

(s)-nomeconme2-rapamycin

Structural Information

Molecular Formula
C56H88N4O16
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(C)C)OC
InChI
InChI=1S/C56H88N4O16/c1-33-19-15-14-16-20-34(2)44(60(73-13)55(68)57(8)9)31-41-24-22-39(7)56(69,75-41)51(64)52(65)59-26-18-17-21-43(59)54(67)74-46(36(4)29-40-23-25-42(47(30-40)71-11)53(66)76-58(10)70)32-45(61)35(3)28-38(6)49(63)50(72-12)48(62)37(5)27-33/h14-16,19-20,28,33,35-37,39-44,46-47,49-50,63,69-70H,17-18,21-27,29-32H2,1-13H3/b16-14+,19-15+,34-20+,38-28+/t33-,35-,36-,37-,39-,40+,41+,42-,43+,44+,46+,47-,49-,50+,56-/m1/s1
InChIKey
CRFXIZYJICYIEX-ICEUYTGBSA-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-[dimethylcarbamoyl(methoxy)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

1072.6195 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.6268 339.3
[M+Na]+ 1095.6087 340.5
[M-H]- 1071.6122 338.7
[M+NH4]+ 1090.6533 338.7
[M+K]+ 1111.5827 319.9
[M+H-H2O]+ 1055.6168 311.9
[M+HCOO]- 1117.6177 338.4
[M+CH3COO]- 1131.6334 339.9
[M+Na-2H]- 1093.5942 365.2
[M]+ 1072.6190 356.6
[M]- 1072.6200 356.6
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.