CID 483671

Ac-d-d-i-v-p-nva-cho

Structural Information

Molecular Formula
C32H50N6O12
SMILES
CCC[C@@H](C(=O)C=O)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/C32H50N6O12/c1-7-10-19(23(41)15-39)34-30(48)22-11-9-12-38(22)32(50)26(16(3)4)36-31(49)27(17(5)8-2)37-29(47)21(14-25(44)45)35-28(46)20(13-24(42)43)33-18(6)40/h15-17,19-22,26-27H,7-14H2,1-6H3,(H,33,40)(H,34,48)(H,35,46)(H,36,49)(H,37,47)(H,42,43)(H,44,45)/t17-,19-,20-,21+,22-,26-,27-/m0/s1
InChIKey
VBAUFSRVIHPUPI-GFUCCTPDSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxohexan-3-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

0
References

0
Patents

710.3487 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35598 251.2
[M+Na]+ 733.33792 247.0
[M-H]- 709.34142 255.7
[M+NH4]+ 728.38252 252.7
[M+K]+ 749.31186 243.5
[M+H-H2O]+ 693.34596 230.0
[M+HCOO]- 755.34690 253.6
[M+CH3COO]- 769.36255 292.2
[M+Na-2H]- 731.32337 282.1
[M]+ 710.34815 283.2
[M]- 710.34925 283.2
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.