CID 512514

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

Structural Information

Molecular Formula
C41H54N6O13S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=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/C41H54N6O13S/c42-26(21-33(52)53)36(54)43-28(17-19-32(50)51)38(56)47-35(34(24-12-6-2-7-13-24)25-14-8-3-9-15-25)40(58)44-27(16-18-31(48)49)37(55)45-29(20-23-10-4-1-5-11-23)39(57)46-30(22-61)41(59)60/h2-3,6-9,12-15,23,26-30,34-35,61H,1,4-5,10-11,16-22,42H2,(H,43,54)(H,44,58)(H,45,55)(H,46,57)(H,47,56)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t26-,27-,28-,29-,30-,35-/m0/s1
InChIKey
IDIFQPTUAPTICY-UKLLGTSKSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-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

870.347 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.35428 282.0
[M+Na]+ 893.33622 280.2
[M-H]- 869.33972 288.8
[M+NH4]+ 888.38082 285.0
[M+K]+ 909.31016 275.4
[M+H-H2O]+ 853.34426 258.0
[M+HCOO]- 915.34520 285.2
[M+CH3COO]- 929.36085 287.6
[M+Na-2H]- 891.32167 319.9
[M]+ 870.34645 324.4
[M]- 870.34755 324.4
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.