CID 9811509

Rapamycin, 32-o-demethyl-

Structural Information

Molecular Formula
C50H77NO13
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)O)C)/C)O)O)C)C)/C)OC
InChI
InChI=1S/C50H77NO13/c1-29-15-11-10-12-16-30(2)41(61-8)27-37-20-18-35(7)50(60,64-37)47(57)48(58)51-22-14-13-17-38(51)49(59)63-42(32(4)25-36-19-21-39(52)43(26-36)62-9)28-40(53)31(3)24-34(6)45(55)46(56)44(54)33(5)23-29/h10-12,15-16,24,29,31-33,35-39,41-43,45-46,52,55-56,60H,13-14,17-23,25-28H2,1-9H3/b12-10+,15-11+,30-16+,34-24+/t29-,31-,32-,33-,35-,36+,37+,38+,39-,41+,42+,43-,45-,46+,50-/m1/s1
InChIKey
FQQYOXPFBMYCPO-AURGRMCHSA-N
Compound name
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,19-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-30-methoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

899.5395 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.54678 302.9
[M+Na]+ 922.52872 307.2
[M-H]- 898.53222 297.9
[M+NH4]+ 917.57332 301.9
[M+K]+ 938.50266 286.1
[M+H-H2O]+ 882.53676 277.4
[M+HCOO]- 944.53770 302.5
[M+CH3COO]- 958.55335 305.0
[M+Na-2H]- 920.51417 320.9
[M]+ 899.53895 310.5
[M]- 899.54005 310.5
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

patents stripe