CID 54669584

64817-22-7

Structural Information

Molecular Formula
C23H29N5O8S
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1
InChIKey
OKSUEATVFIVTFV-WBTNSWJXSA-N
Compound name
(2R,4S)-2-[(R)-carboxy-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

535.1737 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.18098 215.7
[M+Na]+ 558.16292 214.4
[M-H]- 534.16642 216.3
[M+NH4]+ 553.20752 217.2
[M+K]+ 574.13686 213.0
[M+H-H2O]+ 518.17096 209.1
[M+HCOO]- 580.17190 217.4
[M+CH3COO]- 594.18755 245.3
[M+Na-2H]- 556.14837 208.7
[M]+ 535.17315 212.6
[M]- 535.17425 212.6
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.