CID 486197

H-ala-glu-ala-met-ser-gln-val-thr-leu-oh

Structural Information

Molecular Formula
C39H68N10O15S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C39H68N10O15S/c1-17(2)15-25(39(63)64)46-38(62)30(21(7)51)49-37(61)29(18(3)4)48-35(59)22(9-11-27(41)52)45-36(60)26(16-50)47-34(58)24(13-14-65-8)44-32(56)20(6)42-33(57)23(10-12-28(53)54)43-31(55)19(5)40/h17-26,29-30,50-51H,9-16,40H2,1-8H3,(H2,41,52)(H,42,57)(H,43,55)(H,44,56)(H,45,60)(H,46,62)(H,47,58)(H,48,59)(H,49,61)(H,53,54)(H,63,64)/t19-,20-,21+,22-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
ICORJFPLSRZPGM-FQRNLHJTSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.4586 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.46588 300.9
[M+Na]+ 971.44782 291.5
[M-H]- 947.45132 309.1
[M+NH4]+ 966.49242 301.6
[M+K]+ 987.42176 290.5
[M+H-H2O]+ 931.45586 278.3
[M+HCOO]- 993.45680 300.9
[M+CH3COO]- 1007.4725 302.5
[M+Na-2H]- 969.43327 345.3
[M]+ 948.45805 334.3
[M]- 948.45915 334.3
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.