CID 5482504

Nh2-gly-glu-thr-arg-ala-pro-leu-oh

Structural Information

Molecular Formula
C31H54N10O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)O
InChI
InChI=1S/C31H54N10O11/c1-15(2)13-20(30(51)52)39-27(48)21-8-6-12-41(21)29(50)16(3)36-25(46)18(7-5-11-35-31(33)34)38-28(49)24(17(4)42)40-26(47)19(9-10-23(44)45)37-22(43)14-32/h15-21,24,42H,5-14,32H2,1-4H3,(H,36,46)(H,37,43)(H,38,49)(H,39,48)(H,40,47)(H,44,45)(H,51,52)(H4,33,34,35)/t16-,17+,18-,19-,20-,21-,24-/m0/s1
InChIKey
SUENEQXHIKMDPZ-DCJNRJIZSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.39734 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.40462 264.0
[M+Na]+ 765.38656 257.3
[M-H]- 741.39006 266.9
[M+NH4]+ 760.43116 264.6
[M+K]+ 781.36050 260.3
[M+H-H2O]+ 725.39460 241.8
[M+HCOO]- 787.39554 264.9
[M+CH3COO]- 801.41119 267.6
[M+Na-2H]- 763.37201 300.3
[M]+ 742.39679 295.7
[M]- 742.39789 295.7
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.