CID 457933

Wkymvm

Structural Information

Molecular Formula
C41H61N9O7S2
SMILES
CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N
InChI
InChI=1S/C41H61N9O7S2/c1-24(2)35(41(57)46-31(36(44)52)16-19-58-3)50-39(55)33(17-20-59-4)48-40(56)34(21-25-12-14-27(51)15-13-25)49-38(54)32(11-7-8-18-42)47-37(53)29(43)22-26-23-45-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,45,51H,7-8,11,16-22,42-43H2,1-4H3,(H2,44,52)(H,46,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t29-,31+,32-,33-,34-,35-/m0/s1
InChIKey
FMBGOORJEKQQLG-JUZZZACGSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

95
References

343
Patents

855.4135 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42078 295.7
[M+Na]+ 878.40272 300.2
[M-H]- 854.40622 301.3
[M+NH4]+ 873.44732 301.2
[M+K]+ 894.37666 297.3
[M+H-H2O]+ 838.41076 275.3
[M+HCOO]- 900.41170 300.8
[M+CH3COO]- 914.42735 302.7
[M+Na-2H]- 876.38817 329.6
[M]+ 855.41295 350.7
[M]- 855.41405 350.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe