CID 177692692

G3

Structural Information

Molecular Formula
C22H38N8O10S
SMILES
C[C@H]([C@@H](C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C22H38N8O10S/c1-10(33)14(8-32)29-22(40)15(9-41)30-21(39)13(3-5-17(25)35)27-18(36)6-26-20(38)12(2-4-16(24)34)28-19(37)11(23)7-31/h8,10-15,31,33,41H,2-7,9,23H2,1H3,(H2,24,34)(H2,25,35)(H,26,38)(H,27,36)(H,28,37)(H,29,40)(H,30,39)/t10-,11+,12+,13+,14-,15+/m1/s1
InChIKey
RLWGUWUPEQHWQO-DBWOOVFOSA-N
Compound name
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-N-[(2R)-1-[[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.24316 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25044 236.1
[M+Na]+ 629.23238 233.4
[M-H]- 605.23588 238.3
[M+NH4]+ 624.27698 238.2
[M+K]+ 645.20632 232.9
[M+H-H2O]+ 589.24042 218.0
[M+HCOO]- 651.24136 239.3
[M+CH3COO]- 665.25701 278.7
[M+Na-2H]- 627.21783 274.2
[M]+ 606.24261 272.2
[M]- 606.24371 272.2
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.