CID 492449

Suc-asp-glu-phe(2-me)-val(3-me)-ala(3-thienyl)-hept-nh2

Structural Information

Molecular Formula
C43H59N7O14S
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC1=CC=CS1)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@](C)(CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C43H59N7O14S/c1-6-7-15-26(34(58)36(44)59)46-37(60)28(21-25-14-11-20-65-25)48-40(63)35(42(2,3)4)49-41(64)43(5,23-24-12-9-8-10-13-24)50-39(62)27(16-18-31(52)53)47-38(61)29(22-33(56)57)45-30(51)17-19-32(54)55/h8-14,20,26-29,35H,6-7,15-19,21-23H2,1-5H3,(H2,44,59)(H,45,51)(H,46,60)(H,47,61)(H,48,63)(H,49,64)(H,50,62)(H,52,53)(H,54,55)(H,56,57)/t26-,27-,28-,29-,35+,43-/m0/s1
InChIKey
KGSJNBFOILVNNC-ZEJHLKMJSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

929.3841 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.39138 279.4
[M+Na]+ 952.37332 278.3
[M-H]- 928.37682 288.4
[M+NH4]+ 947.41792 283.1
[M+K]+ 968.34726 274.7
[M+H-H2O]+ 912.38136 256.4
[M+HCOO]- 974.38230 283.2
[M+CH3COO]- 988.39795 285.6
[M+Na-2H]- 950.35877 316.9
[M]+ 929.38355 320.2
[M]- 929.38465 320.2
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.