CID 72355

Sp-chymostatin b

Structural Information

Molecular Formula
C30H41N7O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C30H41N7O6/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/h3-8,10-13,18-19,22-25H,9,14-17H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,31,32,33)(H2,35,36,43)/t22-,23-,24-,25-/m0/s1
InChIKey
SABSBIPNNYDZRS-QORCZRPOSA-N
Compound name
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

201
Patents

595.3118 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.31908 243.3
[M+Na]+ 618.30102 235.1
[M-H]- 594.30452 246.0
[M+NH4]+ 613.34562 226.5
[M+K]+ 634.27496 237.7
[M+H-H2O]+ 578.30906 231.4
[M+HCOO]- 640.31000 207.0
[M+CH3COO]- 654.32565 278.9
[M+Na-2H]- 616.28647 279.9
[M]+ 595.31125 238.7
[M]- 595.31235 238.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe