CID 6476563

[meleu]11-cyclosporn a

Structural Information

Molecular Formula
C63H113N11O12
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)O)C)CC(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/C63H113N11O12/c1-25-27-28-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-50(75)69(19)45(29-35(3)4)56(79)67-51(40(13)14)63(86)70(20)46(30-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(31-37(7)8)60(83)72(22)48(32-38(9)10)61(84)73(23)49(33-39(11)12)62(85)74(52)24/h25,27,35-49,51-53,76H,26,28-34H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t41-,42+,43-,44+,45+,46+,47+,48+,49+,51+,52+,53-/m1/s1
InChIKey
XVJYJJYYQWTLRA-OTAKFYETSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-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

1215.857 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.8643 352.3
[M+Na]+ 1238.8462 353.7
[M-H]- 1214.8497 341.7
[M+NH4]+ 1233.8908 347.2
[M+K]+ 1254.8202 316.8
[M+H-H2O]+ 1198.8543 321.2
[M+HCOO]- 1260.8552 346.5
[M+CH3COO]- 1274.8709 347.5
[M+Na-2H]- 1236.8317 353.4
[M]+ 1215.8565 358.5
[M]- 1215.8575 358.5
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.