CID 6475373

3-n-methyl-(d)-ser-cyclosporin

Structural Information

Molecular Formula
C63H113N11O13
SMILES
CC[C@H]1C(=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)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)CC(C)C)C)CO)C
InChI
InChI=1S/C63H113N11O13/c1-25-27-28-40(15)52(76)51-56(80)66-43(26-2)58(82)72(22)48(33-75)61(85)68(18)45(30-35(5)6)55(79)67-49(38(11)12)62(86)69(19)44(29-34(3)4)54(78)64-41(16)53(77)65-42(17)57(81)70(20)46(31-36(7)8)59(83)71(21)47(32-37(9)10)60(84)73(23)50(39(13)14)63(87)74(51)24/h25,27,34-52,75-76H,26,28-33H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52-/m1/s1
InChIKey
CTUFGYGPQDHHDV-NOTGXJILSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S)-30-ethyl-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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

1
References

0
Patents

1231.8519 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1232.8592 353.2
[M+Na]+ 1254.8411 354.3
[M-H]- 1230.8446 342.8
[M+NH4]+ 1249.8857 348.0
[M+K]+ 1270.8151 318.0
[M+H-H2O]+ 1214.8492 322.6
[M+HCOO]- 1276.8501 347.3
[M+CH3COO]- 1290.8658 348.3
[M+Na-2H]- 1252.8266 354.7
[M]+ 1231.8514 358.3
[M]- 1231.8524 358.3
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.