CID 71338674

Chebi:185208

Structural Information

Molecular Formula
C29H45N7O7S
SMILES
CC(C)C(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCSC)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)CN
InChI
InChI=1S/C29H45N7O7S/c1-17(2)24(25(31)39)35-27(41)20(14-18-8-5-4-6-9-18)34-26(40)19(11-13-44-3)33-28(42)22-10-7-12-36(22)29(43)21(16-37)32-23(38)15-30/h4-6,8-9,17,19-22,24,37H,7,10-16,30H2,1-3H3,(H2,31,39)(H,32,38)(H,33,42)(H,34,40)(H,35,41)
InChIKey
CVXWKHQDFPDLTM-UHFFFAOYSA-N
Compound name
1-[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]-N-[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

635.3101 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.31738 248.7
[M+Na]+ 658.29932 250.7
[M-H]- 634.30282 250.9
[M+NH4]+ 653.34392 252.1
[M+K]+ 674.27326 248.5
[M+H-H2O]+ 618.30736 228.5
[M+HCOO]- 680.30830 253.0
[M+CH3COO]- 694.32395 279.2
[M+Na-2H]- 656.28477 278.4
[M]+ 635.30955 288.6
[M]- 635.31065 288.6
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

patents stripe