CID 507415

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-[(1-phenylcyclobutyl)methylamino]-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H46N4O7S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC1(CCC1)C2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C30H46N4O7S/c1-19(2)15-23(32-27(38)22(11-12-25(35)36)34-29(40)41-16-20(3)4)28(39)33-24(17-42)26(37)31-18-30(13-8-14-30)21-9-6-5-7-10-21/h5-7,9-10,19-20,22-24,42H,8,11-18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
HAECPKJTGWEKIP-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-1-[(1-phenylcyclobutyl)methylamino]-3-sulfanylpropan-2-yl]amino]pentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3087 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31598 264.2
[M+Na]+ 629.29792 251.6
[M-H]- 605.30142 263.2
[M+NH4]+ 624.34252 246.7
[M+K]+ 645.27186 257.1
[M+H-H2O]+ 589.30596 246.6
[M+HCOO]- 651.30690 225.8
[M+CH3COO]- 665.32255 269.1
[M+Na-2H]- 627.28337 251.3
[M]+ 606.30815 272.7
[M]- 606.30925 272.7
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.