CID 102089122

Cyclosporin metabolite m8

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/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C62H111N11O14/c1-24-42-57(82)67(17)33-47(75)68(18)43(29-34(2)3)54(79)66-48(37(8)9)60(85)69(19)44(30-35(4)5)53(78)63-40(13)52(77)64-41(14)56(81)71(21)46(32-62(15,16)87)59(84)70(20)45(31-36(6)7)58(83)72(22)49(38(10)11)61(86)73(23)50(55(80)65-42)51(76)39(12)27-25-26-28-74/h25-26,34-46,48-51,74,76,87H,24,27-33H2,1-23H3,(H,63,78)(H,64,77)(H,65,80)(H,66,79)/b26-25+/t39-,40+,41-,42+,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1
InChIKey
OQLOXFAEYPRXJG-DQCBHWIGSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(E,1R,2R)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(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

4
References

0
Patents

1233.8312 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.8385 349.4
[M+Na]+ 1256.8204 353.8
[M+NH4]+ 1251.8650 352.9
[M+K]+ 1272.7944 352.1
[M-H]- 1232.8239 348.7
[M+Na-2H]- 1254.8059 364.5
[M]+ 1233.8307 352.4
[M]- 1233.8317 352.4
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.