CID 6479201

Nh2-asp-glu-met-glu-nap-cys-oh

Structural Information

Molecular Formula
C36H50N6O13S2
SMILES
C/C=C\C1=CC=CC=C1C(=C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C36H50N6O13S2/c1-4-7-20-8-5-6-9-21(20)19(2)16-26(35(53)42-27(18-56)36(54)55)41-33(51)24(11-13-29(45)46)39-34(52)25(14-15-57-3)40-32(50)23(10-12-28(43)44)38-31(49)22(37)17-30(47)48/h4-9,22-27,56H,2,10-18,37H2,1,3H3,(H,38,49)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,43,44)(H,45,46)(H,47,48)(H,54,55)/b7-4-/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
PZLXHAMBAKRYON-GSTDPZIPSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-[2-[(Z)-prop-1-enyl]phenyl]pent-4-en-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.2877 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.29498 269.9
[M+Na]+ 861.27692 269.3
[M-H]- 837.28042 276.9
[M+NH4]+ 856.32152 273.6
[M+K]+ 877.25086 263.0
[M+H-H2O]+ 821.28496 250.6
[M+HCOO]- 883.28590 274.1
[M+CH3COO]- 897.30155 307.4
[M+Na-2H]- 859.26237 308.2
[M]+ 838.28715 313.7
[M]- 838.28825 313.7
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.