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]+ 1220.8229 341.7
[M+Na]+ 1242.8048 343.1
[M-H]- 1218.8083 330.4
[M+NH4]+ 1237.8494 336.1
[M+K]+ 1258.7788 307.4
[M+H-H2O]+ 1202.8129 310.4
[M+HCOO]- 1264.8138 335.7
[M+CH3COO]- 1278.8295 337.0
[M+Na-2H]- 1240.7903 341.3
[M]+ 1219.8151 342.0
[M]- 1219.8161 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.