CID 171990465

Komesuamide

Structural Information

Molecular Formula
C57H84N8O10
SMILES
CCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N(C)[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](CC4=CC=CC=C4)C(=O)N5CCC[C@H]5C(=O)OC
InChI
InChI=1S/C57H84N8O10/c1-11-13-23-39(6)52(69)63-31-21-29-43(63)54(71)64-32-20-28-42(64)53(70)61(8)45(34-40-24-16-14-17-25-40)50(67)59-48(37(3)4)56(73)62(9)49(38(5)12-2)51(68)58-36-47(66)60(7)46(35-41-26-18-15-19-27-41)55(72)65-33-22-30-44(65)57(74)75-10/h14-19,24-27,37-39,42-46,48-49H,11-13,20-23,28-36H2,1-10H3,(H,58,68)(H,59,67)/t38-,39-,42-,43-,44-,45+,46+,48-,49-/m0/s1
InChIKey
XKVNYOKMYCAMFW-BNHFBNJPSA-N
Compound name
methyl (2S)-1-[(2R)-2-[methyl-[2-[[(2S,3S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2R)-2-[methyl-[(2S)-1-[(2S)-1-[(2S)-2-methylhexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.631 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.6383 310.2
[M+Na]+ 1063.6202 310.6
[M-H]- 1039.6237 319.2
[M+NH4]+ 1058.6648 314.2
[M+K]+ 1079.5942 305.5
[M+H-H2O]+ 1023.6283 284.2
[M+HCOO]- 1085.6292 313.5
[M+CH3COO]- 1099.6449 315.1
[M+Na-2H]- 1061.6057 335.5
[M]+ 1040.6305 357.6
[M]- 1040.6315 357.6
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.