CID 134812041

Rencofilstat

Structural Information

Molecular Formula
C67H122N12O13
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)CCCCCCNC(=O)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)C)C
InChI
InChI=1S/C67H122N12O13/c1-26-48-63(88)73(19)46(17)62(87)74(20)50(34-38(4)5)59(84)72-53(41(10)11)66(91)75(21)49(33-37(2)3)58(83)69-44(15)57(82)70-45(16)61(86)76(22)51(35-39(6)7)64(89)77(23)52(36-40(8)9)65(90)78(24)54(42(12)13)67(92)79(25)55(60(85)71-48)56(81)43(14)31-29-27-28-30-32-68-47(18)80/h37-46,48-56,81H,26-36H2,1-25H3,(H,68,80)(H,69,83)(H,70,82)(H,71,85)(H,72,84)/t43-,44+,45-,46-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
InChIKey
KBARHGHBFILILC-NGIJKBHDSA-N
Compound name
N-[(7R,8R)-8-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,10,16,20,23,25,28,31-decamethyl-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]-8-hydroxy-7-methyloctyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

562
Patents

1302.9254 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.9327 365.5
[M+Na]+ 1325.9146 370.1
[M+NH4]+ 1320.9592 369.5
[M+K]+ 1341.8886 367.2
[M-H]- 1301.9181 365.6
[M+Na-2H]- 1323.9001 381.8
[M]+ 1302.9249 369.2
[M]- 1302.9259 369.2
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