CID 5481092

Lys-ala-arg-val-leu-ala-glu-ala-met

Structural Information

Molecular Formula
C42H77N13O12S
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C42H77N13O12S/c1-21(2)20-30(39(64)50-24(6)34(59)52-28(14-15-31(56)57)37(62)49-25(7)35(60)53-29(41(66)67)16-19-68-8)54-40(65)32(22(3)4)55-38(63)27(13-11-18-47-42(45)46)51-33(58)23(5)48-36(61)26(44)12-9-10-17-43/h21-30,32H,9-20,43-44H2,1-8H3,(H,48,61)(H,49,62)(H,50,64)(H,51,58)(H,52,59)(H,53,60)(H,54,65)(H,55,63)(H,56,57)(H,66,67)(H4,45,46,47)/t23-,24-,25-,26-,27-,28-,29-,30-,32-/m0/s1
InChIKey
VTDSMKAQTZEQRS-ARVVYCJESA-N
Compound name
(4S)-5-[[(2S)-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.5535 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.56078 313.4
[M+Na]+ 1010.5427 304.0
[M-H]- 986.54622 320.2
[M+NH4]+ 1005.5873 313.8
[M+K]+ 1026.5167 304.8
[M+H-H2O]+ 970.55076 290.6
[M+HCOO]- 1032.5517 312.7
[M+CH3COO]- 1046.5674 313.8
[M+Na-2H]- 1008.5282 360.3
[M]+ 987.55295 348.1
[M]- 987.55405 348.1
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.