CID 52912842

Ruclosporin

Structural Information

Molecular Formula
C68H122N12O14
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@H](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)OCCN2CCOCC2)C
InChI
InChI=1S/C68H122N12O14/c1-25-27-28-45(15)56(81)55-60(85)71-48(26-2)62(87)79(24)68(94-34-31-80-29-32-93-33-30-80)67(92)74(19)50(36-40(5)6)59(84)72-53(43(11)12)65(90)73(18)49(35-39(3)4)58(83)69-46(16)57(82)70-47(17)61(86)75(20)51(37-41(7)8)63(88)76(21)52(38-42(9)10)64(89)77(22)54(44(13)14)66(91)78(55)23/h25,27,39-56,68,81H,26,28-38H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
InChIKey
DZAWKZBRQVCGKX-ASXKUNBESA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-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)-27-(2-morpholin-4-ylethoxy)-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

5
Patents

1330.9203 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.9276 359.5
[M+Na]+ 1353.9095 359.7
[M-H]- 1329.9130 348.1
[M+NH4]+ 1348.9541 353.9
[M+K]+ 1369.8835 324.1
[M+H-H2O]+ 1313.9176 330.2
[M+HCOO]- 1375.9185 353.1
[M+CH3COO]- 1389.9342 353.8
[M+Na-2H]- 1351.8950 360.9
[M]+ 1330.9198 364.2
[M]- 1330.9208 364.2
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

patents stripe