CID 5481434

Acetyl-dttpa-nh2

Structural Information

Molecular Formula
C22H36N6O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C)O
InChI
InChI=1S/C22H36N6O10/c1-9(18(23)34)24-20(36)14-6-5-7-28(14)22(38)17(11(3)30)27-21(37)16(10(2)29)26-19(35)13(8-15(32)33)25-12(4)31/h9-11,13-14,16-17,29-30H,5-8H2,1-4H3,(H2,23,34)(H,24,36)(H,25,31)(H,26,35)(H,27,37)(H,32,33)/t9-,10+,11+,13-,14-,16-,17-/m0/s1
InChIKey
JHZITWOVZPQWOP-FZWYEMPISA-N
Compound name
(3S)-3-acetamido-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

544.24927 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.25655 223.0
[M+Na]+ 567.23849 220.2
[M-H]- 543.24199 224.7
[M+NH4]+ 562.28309 224.4
[M+K]+ 583.21243 219.8
[M+H-H2O]+ 527.24653 203.1
[M+HCOO]- 589.24747 226.0
[M+CH3COO]- 603.26312 260.5
[M+Na-2H]- 565.22394 251.6
[M]+ 544.24872 252.1
[M]- 544.24982 252.1
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.