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]+ 1282.8055 336.3
[M+Na]+ 1304.7874 339.0
[M-H]- 1280.7909 327.7
[M+NH4]+ 1299.8320 332.3
[M+K]+ 1320.7614 301.8
[M+H-H2O]+ 1264.7955 307.2
[M+HCOO]- 1326.7964 332.0
[M+CH3COO]- 1340.8121 333.2
[M+Na-2H]- 1302.7729 339.7
[M]+ 1281.7977 344.3
[M]- 1281.7987 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.