CID 512639

Nh2-asp-glu-dif-glu-cha-deh-ala-oh

Structural Information

Molecular Formula
C41H52N6O13
SMILES
C=C(C(=O)O)NC(=O)[C@H](CC1CCCCC1)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/C41H52N6O13/c1-23(41(59)60)43-39(57)30(21-24-11-5-2-6-12-24)46-37(55)28(17-19-31(48)49)45-40(58)35(34(25-13-7-3-8-14-25)26-15-9-4-10-16-26)47-38(56)29(18-20-32(50)51)44-36(54)27(42)22-33(52)53/h3-4,7-10,13-16,24,27-30,34-35H,1-2,5-6,11-12,17-22,42H2,(H,43,57)(H,44,54)(H,45,58)(H,46,55)(H,47,56)(H,48,49)(H,50,51)(H,52,53)(H,59,60)/t27-,28-,29-,30-,35-/m0/s1
InChIKey
HONNCZOZAREENT-WJSWYMBPSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-(1-carboxyethenylamino)-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

836.35925 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.36653 274.5
[M+Na]+ 859.34847 270.7
[M-H]- 835.35197 280.6
[M+NH4]+ 854.39307 276.6
[M+K]+ 875.32241 267.0
[M+H-H2O]+ 819.35651 249.4
[M+HCOO]- 881.35745 276.9
[M+CH3COO]- 895.37310 279.6
[M+Na-2H]- 857.33392 312.1
[M]+ 836.35870 311.9
[M]- 836.35980 311.9
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.