CID 118753621

Cyclosporin metabolite m16

Structural Information

Molecular Formula
C62H111N11O14
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)C
InChI
InChI=1S/C62H111N11O14/c1-25-27-28-38(11)50(75)49-54(79)65-41(26-2)56(81)67(18)33-46(74)68(19)42(29-34(3)4)52(77)66-47(36(7)8)59(84)70(21)44(31-61(14,15)86)53(78)63-39(12)51(76)64-40(13)55(80)71(22)45(32-62(16,17)87)58(83)69(20)43(30-35(5)6)57(82)72(23)48(37(9)10)60(85)73(49)24/h25,27,34-45,47-50,75,86-87H,26,28-33H2,1-24H3,(H,63,78)(H,64,76)(H,65,79)(H,66,77)/b27-25+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
InChIKey
DHYRUKVBFYZAJH-LBKIHLNRSA-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)-1,4,7,10,12,15,19,25,28-nonamethyl-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

4
Patents

1233.8312 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.8385 344.5
[M+Na]+ 1256.8204 346.3
[M-H]- 1232.8239 333.7
[M+NH4]+ 1251.8650 339.2
[M+K]+ 1272.7944 309.8
[M+H-H2O]+ 1216.8285 313.8
[M+HCOO]- 1278.8294 338.8
[M+CH3COO]- 1292.8451 339.9
[M+Na-2H]- 1254.8059 344.7
[M]+ 1233.8307 345.6
[M]- 1233.8317 345.6
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