CID 6476870

(s)-nohcoo-n-pr-rapamycin

Structural Information

Molecular Formula
C56H87N3O17
SMILES
CCCOC(=O)N([C@H]\1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C1\C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)C(=O)ON(C)O)O)C)O
InChI
InChI=1S/C56H87N3O17/c1-12-26-73-55(67)59(70)44-31-41-23-21-39(8)56(68,75-41)51(63)52(64)58-25-17-16-20-43(58)54(66)74-46(36(5)29-40-22-24-42(47(30-40)71-10)53(65)76-57(9)69)32-45(60)35(4)28-38(7)49(62)50(72-11)48(61)37(6)27-33(2)18-14-13-15-19-34(44)3/h13-15,18-19,28,33,35-37,39-44,46-47,49-50,62,68-70H,12,16-17,20-27,29-32H2,1-11H3/b15-13+,18-14+,34-19+,38-28+/t33-,35-,36-,37-,39-,40+,41+,42-,43+,44+,46+,47-,49-,50+,56-/m1/s1
InChIKey
LLXPOLVTCCCIDJ-SZXUBIEWSA-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(propoxycarbonyl)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

1073.6035 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.6108 332.8
[M+Na]+ 1096.5927 334.3
[M-H]- 1072.5962 331.3
[M+NH4]+ 1091.6373 331.9
[M+K]+ 1112.5667 313.6
[M+H-H2O]+ 1056.6008 305.9
[M+HCOO]- 1118.6017 331.8
[M+CH3COO]- 1132.6174 333.5
[M+Na-2H]- 1094.5782 356.6
[M]+ 1073.6030 346.4
[M]- 1073.6040 346.4
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.