CID 455167

(2s)-2-[[(2s)-5-(diaminomethylideneamino)-1-[[(2s)-1-[[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C30H43N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C30H43N7O6/c1-19(2)25(27(40)34-22(18-38)16-20-10-5-3-6-11-20)37-26(39)23(14-9-15-33-29(31)32)35-30(43)36-24(28(41)42)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-25,38H,9,14-18H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,31,32,33)(H2,35,36,43)/t22-,23-,24-,25-/m0/s1
InChIKey
FWFRRBPYKRBFLL-QORCZRPOSA-N
Compound name
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

597.32745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.33473 242.8
[M+Na]+ 620.31667 245.7
[M-H]- 596.32017 246.0
[M+NH4]+ 615.36127 224.7
[M+K]+ 636.29061 236.8
[M+H-H2O]+ 580.32471 231.2
[M+HCOO]- 642.32565 248.4
[M+CH3COO]- 656.34130 277.8
[M+Na-2H]- 618.30212 279.9
[M]+ 597.32690 284.4
[M]- 597.32800 284.4
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.