CID 492452

Suc-asp-d-val-phe(2-me)-val(3-me)-leu-hept-nh2

Structural Information

Molecular Formula
C42H65N7O12
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@](C)(CC1=CC=CC=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C42H65N7O12/c1-10-11-17-26(33(55)35(43)56)45-36(57)27(20-23(2)3)46-39(60)34(41(6,7)8)48-40(61)42(9,22-25-15-13-12-14-16-25)49-38(59)32(24(4)5)47-37(58)28(21-31(53)54)44-29(50)18-19-30(51)52/h12-16,23-24,26-28,32,34H,10-11,17-22H2,1-9H3,(H2,43,56)(H,44,50)(H,45,57)(H,46,60)(H,47,58)(H,48,61)(H,49,59)(H,51,52)(H,53,54)/t26-,27-,28-,32+,34+,42-/m0/s1
InChIKey
JZWWDYMAKWEWKA-LIASUPDWSA-N
Compound name
(3S)-4-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

859.4691 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.47638 269.9
[M+Na]+ 882.45832 266.8
[M-H]- 858.46182 277.5
[M+NH4]+ 877.50292 272.5
[M+K]+ 898.43226 259.9
[M+H-H2O]+ 842.46636 247.1
[M+HCOO]- 904.46730 273.0
[M+CH3COO]- 918.48295 321.9
[M+Na-2H]- 880.44377 311.4
[M]+ 859.46855 308.2
[M]- 859.46965 308.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.