PubChemLite - N-((2r,3r)-2-hydroxy-3-methylvaleryl)-n-methyl-l-valyl-l-phenylalanyl-n-methyl-l-phenylalanyl-l-prolyl-l- alloisoleucyl-n-methyl-l-valyl-l-leucyl-3-hydroxy-n-methyl- l-valine alpha1-lactone (C60H92N8O10)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CC(C)C)C(C)C)C)[C@H](C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C60H92N8O10/c1-17-39(12)51-55(72)63-47(36(6)7)53(70)61-44(32-41-25-20-18-21-26-41)56(73)65(14)46(33-42-27-22-19-23-28-42)58(75)68-30-24-29-45(68)52(69)64-48(40(13)35(4)5)59(76)66(15)49(37(8)9)54(71)62-43(31-34(2)3)57(74)67(16)50(38(10)11)60(77)78-51/h18-23,25-28,34-40,43-51H,17,24,29-33H2,1-16H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)/t39-,40-,43+,44+,45+,46+,47?,48-,49+,50+,51+/m1/s1

InChIKey

YHSKJPXGXIYLHB-OTNPUQRPSA-N

Compound name

(3S,6S,12S,15S,18S,21S,24R,27S)-3,6-dibenzyl-12-[(2R)-butan-2-yl]-4,16,22-trimethyl-24-[(2R)-3-methylbutan-2-yl]-18-(2-methylpropyl)-9,15,21-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1085.7009	319.2
[M+Na]+	1107.6828	323.7
[M-H]-	1083.6863	312.3
[M+NH4]+	1102.7274	317.3
[M+K]+	1123.6568	295.1
[M+H-H2O]+	1067.6909	288.1
[M+HCOO]-	1129.6918	317.2
[M+CH3COO]-	1143.7075	319.0
[M+Na-2H]-	1105.6683	323.5
[M]+	1084.6931	337.2
[M]-	1084.6941	337.2

N-((2r,3r)-2-hydroxy-3-methylvaleryl)-n-methyl-l-valyl-l-phenylalanyl-n-methyl-l-phenylalanyl-l-prolyl-l- alloisoleucyl-n-methyl-l-valyl-l-leucyl-3-hydroxy-n-methyl- l-valine alpha1-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe