CID 6475298

[meval]4-cyclosporin a

Structural Information

Molecular Formula
C61H109N11O12
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(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)C)C)C)CC(C)C)C)C(C)C)C(C)C)C)C
InChI
InChI=1S/C61H109N11O12/c1-25-27-28-39(15)51(74)50-55(78)64-42(26-2)57(80)66(18)32-46(73)70(22)48(37(11)12)54(77)65-47(36(9)10)60(83)67(19)43(29-33(3)4)53(76)62-40(16)52(75)63-41(17)56(79)68(20)44(30-34(5)6)58(81)69(21)45(31-35(7)8)59(82)71(23)49(38(13)14)61(84)72(50)24/h25,27,33-45,47-51,74H,26,28-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,47+,48+,49+,50?,51-/m1/s1
InChIKey
UUDGYAWEAWOYIK-JEKKPDPNSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(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

2
References

0
Patents

1187.8257 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1188.8330 348.1
[M+Na]+ 1210.8149 349.4
[M-H]- 1186.8184 337.4
[M+NH4]+ 1205.8595 343.0
[M+K]+ 1226.7889 312.7
[M+H-H2O]+ 1170.8230 317.0
[M+HCOO]- 1232.8239 342.4
[M+CH3COO]- 1246.8396 343.5
[M+Na-2H]- 1208.8004 348.9
[M]+ 1187.8252 354.3
[M]- 1187.8262 354.3
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.