CID 5481008

Chembl1790663

Structural Information

Molecular Formula
C40H63N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H63N7O11/c1-12-19-47(21-30(49)45-32(24(5)13-2)36(53)46-31(23(3)4)38(55)57-11)37(54)28(20-27-17-15-14-16-18-27)43-34(51)26(7)41-33(50)25(6)42-35(52)29(22-48)44-39(56)58-40(8,9)10/h12,14-18,23-26,28-29,31-32,48H,1,13,19-22H2,2-11H3,(H,41,50)(H,42,52)(H,43,51)(H,44,56)(H,45,49)(H,46,53)/t24-,25-,26-,28-,29-,31-,32-/m0/s1
InChIKey
VYSUHCUEVVGUJZ-QFIMJPKJSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.45856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.46584 273.7
[M+Na]+ 840.44778 271.2
[M-H]- 816.45128 281.0
[M+NH4]+ 835.49238 276.6
[M+K]+ 856.42172 263.4
[M+H-H2O]+ 800.45582 251.6
[M+HCOO]- 862.45676 277.1
[M+CH3COO]- 876.47241 317.5
[M+Na-2H]- 838.43323 314.4
[M]+ 817.45801 315.3
[M]- 817.45911 315.3
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.