CID 6478307

Chembl264488

Structural Information

Molecular Formula
C30H45N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C
InChI
InChI=1S/C30H45N5O8/c1-6-43-26(39)15-13-22(12-14-25(31)38)33-28(40)24(17-21-10-8-7-9-11-21)34-29(41)23(16-18(2)3)35-30(42)27(19(4)36)32-20(5)37/h7-11,13,15,18-19,22-24,27,36H,6,12,14,16-17H2,1-5H3,(H2,31,38)(H,32,37)(H,33,40)(H,34,41)(H,35,42)/b15-13+/t19-,22+,23+,24+,27+/m1/s1
InChIKey
SCVYAZYTUOAVBE-KVZOXYAHSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

603.32684 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33412 224.4
[M+Na]+ 626.31606 242.3
[M-H]- 602.31956 241.5
[M+NH4]+ 621.36066 238.3
[M+K]+ 642.29000 235.4
[M+H-H2O]+ 586.32410 227.2
[M+HCOO]- 648.32504 206.9
[M+CH3COO]- 662.34069 274.7
[M+Na-2H]- 624.30151 219.0
[M]+ 603.32629 213.2
[M]- 603.32739 213.2
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.