CID 129900618

(3s,9s,12s,15s,21s,23z,27s,30s)-n-[(2s)-1-[[(2s)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carboxamide

Structural Information

Molecular Formula
C58H83N11O10
SMILES
CCC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)/C/2=C/N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC(C)C)CC6=CC=CC=C6)C(C)C)C(C)C
InChI
InChI=1S/C58H83N11O10/c1-9-36(8)48(49(59)70)66-51(72)40(30-37-19-12-10-13-20-37)61-52(73)42-32-60-47(35(6)7)58(79)68-27-17-24-44(68)54(75)65-46(34(4)5)55(76)63-41(31-38-21-14-11-15-22-38)56(77)69-28-18-25-45(69)57(78)67-26-16-23-43(67)53(74)62-39(29-33(2)3)50(71)64-42/h10-15,19-22,32-36,39-41,43-48,60H,9,16-18,23-31H2,1-8H3,(H2,59,70)(H,61,73)(H,62,74)(H,63,76)(H,64,71)(H,65,75)(H,66,72)/b42-32-/t36?,39-,40-,41-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
YHYYZQSQTXREBG-XBTIWQEWSA-N
Compound name
(3S,9S,12S,15S,21S,23Z,27S,30S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1093.6324 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.6397 310.3
[M+Na]+ 1116.6216 312.6
[M-H]- 1092.6251 304.0
[M+NH4]+ 1111.6662 308.6
[M+K]+ 1132.5956 299.3
[M+H-H2O]+ 1076.6297 276.2
[M+HCOO]- 1138.6306 308.2
[M+CH3COO]- 1152.6463 309.9
[M+Na-2H]- 1114.6071 311.5
[M]+ 1093.6319 331.3
[M]- 1093.6329 331.3
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.