CID 49767023

Cyclosporin a sulfate

Structural Information

Molecular Formula
C62H111N11O15S
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)OS(=O)(=O)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C62H111N11O15S/c1-25-27-28-40(15)52(88-89(85,86)87)51-56(78)65-43(26-2)58(80)67(18)33-48(74)68(19)44(29-34(3)4)55(77)66-49(38(11)12)61(83)69(20)45(30-35(5)6)54(76)63-41(16)53(75)64-42(17)57(79)70(21)46(31-36(7)8)59(81)71(22)47(32-37(9)10)60(82)72(23)50(39(13)14)62(84)73(51)24/h25,27,34-47,49-52H,26,28-33H2,1-24H3,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,85,86,87)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChIKey
CQDXGGWUGMQJHS-CGLBZJNRSA-N
Compound name
[(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1281.7982 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.805476 336.3
[M+Na]+ 1304.787418 339.0
[M-H]- 1280.790924 327.7
[M+NH4]+ 1299.832023 332.3
[M+K]+ 1320.761358 301.8
[M+H-H2O]+ 1264.795460 307.2
[M+HCOO]- 1326.796401 332.0
[M+CH3COO]- 1340.812051 333.2
[M+Na-2H]- 1302.772866 339.7
[M]+ 1281.79765142 344.3
[M]- 1281.79874858 344.3
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.