CID 492531

Ac-asp-thr-glu-asp-val-val-pro-azanval-trifluoromethyl

Structural Information

Molecular Formula
C39H60F3N9O16
SMILES
CCCN(C(=O)C(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C39H60F3N9O16/c1-8-13-51(38(67)39(40,41)42)49-34(63)24-10-9-14-50(24)37(66)29(18(4)5)47-35(64)28(17(2)3)46-33(62)23(16-27(58)59)45-31(60)21(11-12-25(54)55)44-36(65)30(19(6)52)48-32(61)22(15-26(56)57)43-20(7)53/h17-19,21-24,28-30,52H,8-16H2,1-7H3,(H,43,53)(H,44,65)(H,45,60)(H,46,62)(H,47,64)(H,48,61)(H,49,63)(H,54,55)(H,56,57)(H,58,59)/t19-,21+,22+,23+,24+,28+,29+,30+/m1/s1
InChIKey
LEXSMYYWVPCLMI-PAGFBNOCSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[propyl-(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

967.411 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.41828 293.7
[M+Na]+ 990.40022 284.1
[M-H]- 966.40372 301.7
[M+NH4]+ 985.44482 293.9
[M+K]+ 1006.3742 282.6
[M+H-H2O]+ 950.40826 269.3
[M+HCOO]- 1012.4092 293.6
[M+CH3COO]- 1026.4249 295.5
[M+Na-2H]- 988.38567 331.5
[M]+ 967.41045 322.4
[M]- 967.41155 322.4
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.