CID 481423

Ac-d-d-i-v-p-nva-trifluoromethylketone

Structural Information

Molecular Formula
C35H58N6O11
SMILES
CCC[C@@H](C(=O)C(C)(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C35H58N6O11/c1-10-13-21(29(47)35(7,8)9)37-32(50)24-14-12-15-41(24)34(52)27(18(3)4)39-33(51)28(19(5)11-2)40-31(49)23(17-26(45)46)38-30(48)22(16-25(43)44)36-20(6)42/h18-19,21-24,27-28H,10-17H2,1-9H3,(H,36,42)(H,37,50)(H,38,48)(H,39,51)(H,40,49)(H,43,44)(H,45,46)/t19-,21-,22-,23-,24-,27-,28-/m0/s1
InChIKey
QLNLGYDVYWPBIC-LBTYKNIQSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(4S)-2,2-dimethyl-3-oxoheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.4164 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.42368 253.0
[M+Na]+ 761.40562 250.2
[M-H]- 737.40912 258.3
[M+NH4]+ 756.45022 255.1
[M+K]+ 777.37956 245.3
[M+H-H2O]+ 721.41366 231.7
[M+HCOO]- 783.41460 256.1
[M+CH3COO]- 797.43025 297.5
[M+Na-2H]- 759.39107 285.2
[M]+ 738.41585 286.9
[M]- 738.41695 286.9
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.