CID 512531

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

Structural Information

Molecular Formula
C42H58N6O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)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/C42H58N6O11S/c1-3-24(2)35(40(56)45-30(21-25-13-7-4-8-14-25)39(55)46-31(23-60)42(58)59)47-41(57)36(34(26-15-9-5-10-16-26)27-17-11-6-12-18-27)48-38(54)29(19-20-32(49)50)44-37(53)28(43)22-33(51)52/h5-6,9-12,15-18,24-25,28-31,34-36,60H,3-4,7-8,13-14,19-23,43H2,1-2H3,(H,44,53)(H,45,56)(H,46,55)(H,47,57)(H,48,54)(H,49,50)(H,51,52)(H,58,59)/t24-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
UWBHDSZOIFODGT-UUDZHZMVSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]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

854.3884 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.39568 283.7
[M+Na]+ 877.37762 283.2
[M-H]- 853.38112 290.7
[M+NH4]+ 872.42222 287.4
[M+K]+ 893.35156 277.5
[M+H-H2O]+ 837.38566 260.0
[M+HCOO]- 899.38660 287.5
[M+CH3COO]- 913.40225 289.9
[M+Na-2H]- 875.36307 322.2
[M]+ 854.38785 330.2
[M]- 854.38895 330.2
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.