CID 502969

Phch2ch2co-n-me-val-ile-nhch[ch2co-n(ipr)2]-co-asp-leu-oh

Structural Information

Molecular Formula
C41H66N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)N(C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C41H66N6O10/c1-12-27(10)35(45-40(55)36(24(4)5)46(11)32(48)19-18-28-16-14-13-15-17-28)39(54)43-29(21-33(49)47(25(6)7)26(8)9)37(52)42-30(22-34(50)51)38(53)44-31(41(56)57)20-23(2)3/h13-17,23-27,29-31,35-36H,12,18-22H2,1-11H3,(H,42,52)(H,43,54)(H,44,53)(H,45,55)(H,50,51)(H,56,57)/t27-,29?,30-,31-,35-,36-/m0/s1
InChIKey
SBNJZGLOQROXAL-WPTCTLLJSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[4-[di(propan-2-yl)amino]-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.4841 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.49138 281.6
[M+Na]+ 825.47332 279.4
[M-H]- 801.47682 290.9
[M+NH4]+ 820.51792 285.3
[M+K]+ 841.44726 270.2
[M+H-H2O]+ 785.48136 259.6
[M+HCOO]- 847.48230 285.6
[M+CH3COO]- 861.49795 317.1
[M+Na-2H]- 823.45877 322.5
[M]+ 802.48355 329.8
[M]- 802.48465 329.8
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.