CID 6476860

(s)-nohcoophenyl-rapamycin

Structural Information

Molecular Formula
C59H85N3O17
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)OC5=CC=CC=C5)O
InChI
InChI=1S/C59H85N3O17/c1-35-19-13-11-14-20-36(2)47(62(73)58(70)76-43-21-15-12-16-22-43)33-44-26-24-41(7)59(71,78-44)54(66)55(67)61-28-18-17-23-46(61)57(69)77-49(38(4)31-42-25-27-45(50(32-42)74-9)56(68)79-60(8)72)34-48(63)37(3)30-40(6)52(65)53(75-10)51(64)39(5)29-35/h11-16,19-22,30,35,37-39,41-42,44-47,49-50,52-53,65,71-73H,17-18,23-29,31-34H2,1-10H3/b14-11+,19-13+,36-20+,40-30+/t35-,37-,38-,39-,41-,42+,44+,45-,46+,47+,49+,50-,52-,53+,59-/m1/s1
InChIKey
BQTBRKUBXPDNQX-GRKABJRCSA-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(phenoxycarbonyl)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

1107.5879 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.5952 338.7
[M+Na]+ 1130.5771 341.6
[M-H]- 1106.5806 338.4
[M+NH4]+ 1125.6217 338.6
[M+K]+ 1146.5511 320.5
[M+H-H2O]+ 1090.5852 310.6
[M+HCOO]- 1152.5861 338.3
[M+CH3COO]- 1166.6018 339.8
[M+Na-2H]- 1128.5626 362.2
[M]+ 1107.5874 356.6
[M]- 1107.5884 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.