CID 512546

Nh2-asp-glu-dpr-(n-dns)glu-cha-cys-oh

Structural Information

Molecular Formula
C41H58N8O15S2
SMILES
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N([C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O)C(=O)CC(N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C41H58N8O15S2/c1-48(2)29-12-6-11-24-23(29)10-7-13-31(24)66(63,64)49(33(50)20-32(43)47-38(58)26(14-16-34(51)52)44-37(57)25(42)19-36(55)56)30(15-17-35(53)54)40(60)45-27(18-22-8-4-3-5-9-22)39(59)46-28(21-65)41(61)62/h6-7,10-13,22,25-28,30,32,65H,3-5,8-9,14-21,42-43H2,1-2H3,(H,44,57)(H,45,60)(H,46,59)(H,47,58)(H,51,52)(H,53,54)(H,55,56)(H,61,62)/t25-,26-,27-,28-,30-,32?/m0/s1
InChIKey
WIWVOBJHMWGCFO-YRYPYVDFSA-N
Compound name
(4S)-5-[[1-amino-3-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-oxopropyl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.3463 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.35358 290.0
[M+Na]+ 989.33552 287.9
[M-H]- 965.33902 298.1
[M+NH4]+ 984.38012 293.4
[M+K]+ 1005.3095 283.5
[M+H-H2O]+ 949.34356 268.5
[M+HCOO]- 1011.3445 293.2
[M+CH3COO]- 1025.3602 295.3
[M+Na-2H]- 987.32097 331.6
[M]+ 966.34575 333.5
[M]- 966.34685 333.5
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.