CID 9960285

Atn-161

Structural Information

Molecular Formula
C23H35N9O8S
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N
InChI
InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1
InChIKey
MMHDBUJXLOFTLC-WOYTXXSLSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

1399
Patents

597.2329 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.24018 234.5
[M+Na]+ 620.22212 234.5
[M-H]- 596.22562 233.5
[M+NH4]+ 615.26672 236.2
[M+K]+ 636.19606 235.7
[M+H-H2O]+ 580.23016 213.7
[M+HCOO]- 642.23110 237.3
[M+CH3COO]- 656.24675 267.6
[M+Na-2H]- 618.20757 254.5
[M]+ 597.23235 268.0
[M]- 597.23345 268.0
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.