CID 512527

Nh2-asp-glu-dif-ile-cha-oh

Structural Information

Molecular Formula
C39H53N5O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C39H53N5O10/c1-3-23(2)33(37(51)42-29(39(53)54)21-24-13-7-4-8-14-24)43-38(52)34(32(25-15-9-5-10-16-25)26-17-11-6-12-18-26)44-36(50)28(19-20-30(45)46)41-35(49)27(40)22-31(47)48/h5-6,9-12,15-18,23-24,27-29,32-34H,3-4,7-8,13-14,19-22,40H2,1-2H3,(H,41,49)(H,42,51)(H,43,52)(H,44,50)(H,45,46)(H,47,48)(H,53,54)/t23-,27-,28-,29-,33-,34-/m0/s1
InChIKey
UEBAXXFRLVOIMN-XGNZUTDWSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3793 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.38658 265.1
[M+Na]+ 774.36852 264.4
[M-H]- 750.37202 270.1
[M+NH4]+ 769.41312 268.0
[M+K]+ 790.34246 259.0
[M+H-H2O]+ 734.37656 241.2
[M+HCOO]- 796.37750 268.7
[M+CH3COO]- 810.39315 297.6
[M+Na-2H]- 772.35397 300.7
[M]+ 751.37875 305.1
[M]- 751.37985 305.1
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.