CID 506749

(4s)-4-amino-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-(1,3-benzoxazole-2-carbonyl)propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C36H53N7O11
SMILES
CC[C@@H](C(=O)C1=NC2=CC=CC=C2O1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C36H53N7O11/c1-8-21(30(48)36-41-22-11-9-10-12-25(22)54-36)38-32(50)23(15-17(2)3)40-34(52)28(18(4)5)43-35(53)29(19(6)7)42-33(51)24(16-27(46)47)39-31(49)20(37)13-14-26(44)45/h9-12,17-21,23-24,28-29H,8,13-16,37H2,1-7H3,(H,38,50)(H,39,49)(H,40,52)(H,42,51)(H,43,53)(H,44,45)(H,46,47)/t20-,21-,23-,24-,28-,29-/m0/s1
InChIKey
TXYNIKFTLVAZBK-OCMITREPSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.3803 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.38758 272.9
[M+Na]+ 782.36952 270.0
[M-H]- 758.37302 279.3
[M+NH4]+ 777.41412 275.9
[M+K]+ 798.34346 267.8
[M+H-H2O]+ 742.37756 252.6
[M+HCOO]- 804.37850 276.2
[M+CH3COO]- 818.39415 306.0
[M+Na-2H]- 780.35497 306.0
[M]+ 759.37975 315.8
[M]- 759.38085 315.8
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.