CID 6476863

(s)-oh-rapamycin

Structural Information

Molecular Formula
C52H80N2O15
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)O
InChI
InChI=1S/C52H80N2O15/c1-30-16-12-11-13-17-31(2)41(55)28-38-21-19-36(7)52(63,68-38)48(59)49(60)54-23-15-14-18-40(54)51(62)67-43(33(4)26-37-20-22-39(44(27-37)65-9)50(61)69-53(8)64)29-42(56)32(3)25-35(6)46(58)47(66-10)45(57)34(5)24-30/h11-13,16-17,25,30,32-34,36-41,43-44,46-47,55,58,63-64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39-,40+,41+,43+,44-,46-,47+,52-/m1/s1
InChIKey
ARRZSIILUWTOAH-CRVBTSOJSA-N
Compound name
[hydroxy(methyl)amino] (1R,2R,4S)-2-methoxy-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18,30-trihydroxy-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]cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

972.55585 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.56313 315.6
[M+Na]+ 995.54507 318.5
[M-H]- 971.54857 312.3
[M+NH4]+ 990.58967 314.7
[M+K]+ 1011.5190 297.7
[M+H-H2O]+ 955.55311 289.5
[M+HCOO]- 1017.5541 315.0
[M+CH3COO]- 1031.5697 317.1
[M+Na-2H]- 993.53052 336.4
[M]+ 972.55530 326.6
[M]- 972.55640 326.6
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.