CID 502974

Dat-n-me-val-ile-nhch[ch2co-nhph]-co-asp-leu-oh

Structural Information

Molecular Formula
C40H56N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC(=O)NC1=CC=CC=C1)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)CC2=CC=C(C=C2)O
InChI
InChI=1S/C40H56N6O11/c1-8-24(6)34(45-39(55)35(23(4)5)46(7)32(49)19-25-14-16-27(47)17-15-25)38(54)43-28(20-31(48)41-26-12-10-9-11-13-26)36(52)42-29(21-33(50)51)37(53)44-30(40(56)57)18-22(2)3/h9-17,22-24,28-30,34-35,47H,8,18-21H2,1-7H3,(H,41,48)(H,42,52)(H,43,54)(H,44,53)(H,45,55)(H,50,51)(H,56,57)/t24-,28?,29-,30-,34-,35-/m0/s1
InChIKey
HGYBJHVLMYXADU-XBMHSSPMSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-anilino-2-[[(2S,3S)-2-[[(2S)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

796.4007 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.40798 278.0
[M+Na]+ 819.38992 276.6
[M-H]- 795.39342 285.9
[M+NH4]+ 814.43452 281.5
[M+K]+ 835.36386 269.0
[M+H-H2O]+ 779.39796 255.0
[M+HCOO]- 841.39890 281.8
[M+CH3COO]- 855.41455 311.7
[M+Na-2H]- 817.37537 316.9
[M]+ 796.40015 322.9
[M]- 796.40125 322.9
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.