CID 472301

Methyl (2s)-2-[[(2s,3s)-2-[[(2s)-2-[[(3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C40H54N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)NCC([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C40H54N4O7/c1-7-27(2)35(37(47)42-33(38(48)50-6)25-30-21-15-10-16-22-30)44-36(46)32(24-29-19-13-9-14-20-29)41-26-34(45)31(23-28-17-11-8-12-18-28)43-39(49)51-40(3,4)5/h8-22,27,31-35,41,45H,7,23-26H2,1-6H3,(H,42,47)(H,43,49)(H,44,46)/t27-,31-,32-,33-,34?,35-/m0/s1
InChIKey
MYAVIZSWDHVTAO-WRLCLINNSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.39923 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.40651 267.9
[M+Na]+ 725.38845 257.5
[M-H]- 701.39195 271.8
[M+NH4]+ 720.43305 261.7
[M+K]+ 741.36239 259.8
[M+H-H2O]+ 685.39649 256.1
[M+HCOO]- 747.39743 277.9
[M+CH3COO]- 761.41308 287.8
[M+Na-2H]- 723.37390 259.6
[M]+ 702.39868 268.4
[M]- 702.39978 268.4
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.