CID 492330

Chembl1790295

Structural Information

Molecular Formula
C29H46N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C29H46N6O12/c1-7-14(4)23(34-25(42)18(12-21(39)40)32-24(41)17(11-20(37)38)31-16(6)36)27(44)33-22(13(2)3)28(45)35-10-8-9-19(35)26(43)30-15(5)29(46)47/h13-15,17-19,22-23H,7-12H2,1-6H3,(H,30,43)(H,31,36)(H,32,41)(H,33,44)(H,34,42)(H,37,38)(H,39,40)(H,46,47)/t14-,15-,17-,18-,19-,22-,23-/m0/s1
InChIKey
LQPMTABSGCSJNO-NAGZJONZSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

670.3174 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.32468 243.9
[M+Na]+ 693.30662 239.6
[M-H]- 669.31012 248.2
[M+NH4]+ 688.35122 245.4
[M+K]+ 709.28056 237.2
[M+H-H2O]+ 653.31466 222.9
[M+HCOO]- 715.31560 246.5
[M+CH3COO]- 729.33125 284.0
[M+Na-2H]- 691.29207 274.7
[M]+ 670.31685 275.5
[M]- 670.31795 275.5
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.