CID 507459

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

Structural Information

Molecular Formula
C29H45N5O10S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H45N5O10S2/c1-17(2)14-23(31-27(39)22(10-11-25(36)37)33-29(41)44-15-18(3)4)28(40)32-24(16-45)26(38)30-13-12-20-6-8-21(9-7-20)46(42,43)34-19(5)35/h6-9,17-18,22-24,45H,10-16H2,1-5H3,(H,30,38)(H,31,39)(H,32,40)(H,33,41)(H,34,35)(H,36,37)/t22-,23-,24-/m0/s1
InChIKey
SKRXGSIHAQEVSB-HJOGWXRNSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[2-[4-(acetylsulfamoyl)phenyl]ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.2608 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.26808 242.8
[M+Na]+ 710.25002 254.9
[M-H]- 686.25352 256.2
[M+NH4]+ 705.29462 256.9
[M+K]+ 726.22396 251.3
[M+H-H2O]+ 670.25806 243.0
[M+HCOO]- 732.25900 227.5
[M+CH3COO]- 746.27465 281.8
[M+Na-2H]- 708.23547 274.3
[M]+ 687.26025 237.3
[M]- 687.26135 237.3
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.