CID 5279099

D-[nh-pro-thr-arg-phe-pro-met-leu-gly-glu-oh]

Structural Information

Molecular Formula
C47H74N12O13S
SMILES
C[C@H]([C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCSC)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]3CCCN3)O
InChI
InChI=1S/C47H74N12O13S/c1-26(2)23-33(39(64)52-25-36(61)53-32(46(71)72)16-17-37(62)63)56-42(67)31(18-22-73-4)54-43(68)35-15-10-21-59(35)45(70)34(24-28-11-6-5-7-12-28)57-41(66)30(14-9-20-51-47(48)49)55-44(69)38(27(3)60)58-40(65)29-13-8-19-50-29/h5-7,11-12,26-27,29-35,38,50,60H,8-10,13-25H2,1-4H3,(H,52,64)(H,53,61)(H,54,68)(H,55,69)(H,56,67)(H,57,66)(H,58,65)(H,62,63)(H,71,72)(H4,48,49,51)/t27-,29-,30-,31-,32-,33-,34-,35-,38-/m1/s1
InChIKey
KBDSRFIBNQDAJJ-PIZKRUMXSA-N
Compound name
(2R)-2-[[2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R,3R)-3-hydroxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5219 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5292 317.7
[M+Na]+ 1069.5111 311.0
[M-H]- 1045.5146 323.3
[M+NH4]+ 1064.5557 318.6
[M+K]+ 1085.4851 314.9
[M+H-H2O]+ 1029.5192 291.5
[M+HCOO]- 1091.5201 317.3
[M+CH3COO]- 1105.5358 318.4
[M+Na-2H]- 1067.4966 352.3
[M]+ 1046.5214 353.7
[M]- 1046.5224 353.7
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.