CID 492517

Ac-asp-thr-glu-asp-val-val-pro-azanval-3,5-trifluoromethyl phenyl

Structural Information

Molecular Formula
C46H63F6N9O16
SMILES
CCCN(C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)[C@@H]2CCCN2C(=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/C46H63F6N9O16/c1-8-13-61(43(76)24-15-25(45(47,48)49)17-26(16-24)46(50,51)52)59-40(73)30-10-9-14-60(30)44(77)35(21(4)5)57-41(74)34(20(2)3)56-39(72)29(19-33(68)69)55-37(70)27(11-12-31(64)65)54-42(75)36(22(6)62)58-38(71)28(18-32(66)67)53-23(7)63/h15-17,20-22,27-30,34-36,62H,8-14,18-19H2,1-7H3,(H,53,63)(H,54,75)(H,55,70)(H,56,72)(H,57,74)(H,58,71)(H,59,73)(H,64,65)(H,66,67)(H,68,69)/t22-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
NTJKCURZLVYWGQ-SONUMNJASA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[3,5-bis(trifluoromethyl)benzoyl]-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1111.4297 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.4370 317.4
[M+Na]+ 1134.4189 309.9
[M-H]- 1110.4224 327.2
[M+NH4]+ 1129.4635 318.4
[M+K]+ 1150.3929 305.6
[M+H-H2O]+ 1094.4270 291.7
[M+HCOO]- 1156.4279 317.6
[M+CH3COO]- 1170.4436 318.9
[M+Na-2H]- 1132.4044 356.2
[M]+ 1111.4292 348.1
[M]- 1111.4302 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

literature stripe

Patent stripe

No patent data available for this compound.