CID 6476872

(s)-nohcoo-i-pr-rapamycin

Structural Information

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

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.6108 333.3
[M+Na]+ 1096.5927 334.6
[M-H]- 1072.5962 332.6
[M+NH4]+ 1091.6373 332.6
[M+K]+ 1112.5667 313.8
[M+H-H2O]+ 1056.6008 306.1
[M+HCOO]- 1118.6017 332.4
[M+CH3COO]- 1132.6174 334.1
[M+Na-2H]- 1094.5782 357.8
[M]+ 1073.6030 348.7
[M]- 1073.6040 348.7
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.