CID 497477

(4s)-5-[[(1s)-1-[[(1s)-1-[[(1r)-1-[[2-[[(3as,6ar)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-1-yl]oxy]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-4-acetamido-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C32H51N7O14S
SMILES
CCC1[C@@H]2[C@H](CCN2OC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C32H51N7O14S/c1-8-18-27-21(39(32(18)50)54(7,51)52)11-12-38(27)53-24(45)14-33-30(48)25(15(2)3)37-31(49)26(16(4)5)36-29(47)20(13-23(43)44)35-28(46)19(34-17(6)40)9-10-22(41)42/h15-16,18-21,25-27H,8-14H2,1-7H3,(H,33,48)(H,34,40)(H,35,46)(H,36,47)(H,37,49)(H,41,42)(H,43,44)/t18?,19-,20-,21-,25+,26-,27+/m0/s1
InChIKey
RSJJPWBYDGBDHA-DSBKUYLTSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[(3aS,6aR)-6-ethyl-4-methylsulfonyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]oxy]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-acetamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.3215 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.32878 249.5
[M+Na]+ 812.31072 247.2
[M-H]- 788.31422 253.2
[M+NH4]+ 807.35532 251.3
[M+K]+ 828.28466 245.4
[M+H-H2O]+ 772.31876 230.2
[M+HCOO]- 834.31970 252.2
[M+CH3COO]- 848.33535 302.0
[M+Na-2H]- 810.29617 274.5
[M]+ 789.32095 279.2
[M]- 789.32205 279.2
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

No patent data available for this compound.