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

1
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

literature stripe

Patent stripe

patents stripe