CID 118753622

Cyclosporin metabolite m9

Structural Information

Molecular Formula
C61H109N11O14
SMILES
CC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)(C)O)C)C(C)C)CC(C)C)C
InChI
InChI=1S/C61H109N11O14/c1-24-26-27-37(11)49(74)48-53(78)65-40(25-2)55(80)67(18)32-45(73)64-41(28-33(3)4)51(76)66-46(35(7)8)58(83)69(20)43(30-60(14,15)85)52(77)62-38(12)50(75)63-39(13)54(79)70(21)44(31-61(16,17)86)57(82)68(19)42(29-34(5)6)56(81)71(22)47(36(9)10)59(84)72(48)23/h24,26,33-44,46-49,74,85-86H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t37-,38+,39-,40+,41+,42+,43+,44+,46+,47+,48+,49-/m1/s1
InChIKey
WTDYXGYWROEPQE-FQYNWTTGSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9,18-bis(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,28-octamethyl-6,24-bis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1219.8156 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.822876 341.7
[M+Na]+ 1242.804818 343.1
[M-H]- 1218.808324 330.4
[M+NH4]+ 1237.849423 336.1
[M+K]+ 1258.778758 307.4
[M+H-H2O]+ 1202.812860 310.4
[M+HCOO]- 1264.813801 335.7
[M+CH3COO]- 1278.829451 337.0
[M+Na-2H]- 1240.790266 341.3
[M]+ 1219.81505142 342.0
[M]- 1219.81614858 342.0
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

No patent data available for this compound.