CID 9811606

Ggti-298

Structural Information

Molecular Formula
C27H33N3O3S
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1
InChIKey
XVWPFYDMUFBHBF-CLOONOSVSA-N
Compound name
methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

81
References

368
Patents

479.22427 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.23155 215.5
[M+Na]+ 502.21349 223.6
[M+NH4]+ 497.25809 220.7
[M+K]+ 518.18743 216.1
[M-H]- 478.21699 219.9
[M+Na-2H]- 500.19894 220.1
[M]+ 479.22372 218.0
[M]- 479.22482 218.0
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