CID 124019

Ge20372 factor a

Structural Information

Molecular Formula
C30H41N7O7
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=C(C=C2)O)C(=O)O
InChI
InChI=1S/C30H41N7O7/c1-18(2)25(27(41)34-21(17-38)15-19-7-4-3-5-8-19)37-26(40)23(9-6-14-33-29(31)32)35-30(44)36-24(28(42)43)16-20-10-12-22(39)13-11-20/h3-5,7-8,10-13,17-18,21,23-25,39H,6,9,14-16H2,1-2H3,(H,34,41)(H,37,40)(H,42,43)(H4,31,32,33)(H2,35,36,44)/t21-,23-,24-,25-/m0/s1
InChIKey
DYNPEHYVIZVLIF-LFBFJMOVSA-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-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

611.30676 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.31404 245.4
[M+Na]+ 634.29598 246.8
[M-H]- 610.29948 247.7
[M+NH4]+ 629.34058 248.6
[M+K]+ 650.26992 243.4
[M+H-H2O]+ 594.30402 224.6
[M+HCOO]- 656.30496 249.7
[M+CH3COO]- 670.32061 281.0
[M+Na-2H]- 632.28143 281.4
[M]+ 611.30621 284.8
[M]- 611.30731 284.8
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