CID 5479166

Boc-saa-13-vv-ome

Structural Information

Molecular Formula
C36H54F2N6O11
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)(F)F)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H54F2N6O11/c1-18(2)25(31(50)43-26(19(3)4)32(51)54-10)44-33(52)36(37,38)27(46)23(16-22-14-12-11-13-15-22)41-29(48)21(6)39-28(47)20(5)40-30(49)24(17-45)42-34(53)55-35(7,8)9/h11-15,18-21,23-26,45H,16-17H2,1-10H3,(H,39,47)(H,40,49)(H,41,48)(H,42,53)(H,43,50)(H,44,52)/t20-,21-,23-,24-,25-,26-/m0/s1
InChIKey
ULKDBDNEPITDCM-IRAXVNTPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-oxo-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

784.38184 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.38912 259.5
[M+Na]+ 807.37106 258.4
[M-H]- 783.37456 266.8
[M+NH4]+ 802.41566 262.7
[M+K]+ 823.34500 249.5
[M+H-H2O]+ 767.37910 237.9
[M+HCOO]- 829.38004 263.6
[M+CH3COO]- 843.39569 306.3
[M+Na-2H]- 805.35651 298.6
[M]+ 784.38129 299.2
[M]- 784.38239 299.2
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.