CID 474536

Nh2-dttpa-oh

Structural Information

Molecular Formula
C20H33N5O10
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)O)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C20H33N5O10/c1-8(20(34)35)22-17(31)12-5-4-6-25(12)19(33)15(10(3)27)24-18(32)14(9(2)26)23-16(30)11(21)7-13(28)29/h8-12,14-15,26-27H,4-7,21H2,1-3H3,(H,22,31)(H,23,30)(H,24,32)(H,28,29)(H,34,35)/t8-,9+,10+,11-,12-,14-,15-/m0/s1
InChIKey
IPFABUSHEJANQO-SNVGUIIKSA-N
Compound name
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]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

503.22275 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.23003 213.5
[M+Na]+ 526.21197 211.5
[M-H]- 502.21547 214.4
[M+NH4]+ 521.25657 214.1
[M+K]+ 542.18591 210.8
[M+H-H2O]+ 486.22001 194.1
[M+HCOO]- 548.22095 216.7
[M+CH3COO]- 562.23660 248.1
[M+Na-2H]- 524.19742 239.8
[M]+ 503.22220 239.6
[M]- 503.22330 239.6
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.