CID 492346

Chembl2370178

Structural Information

Molecular Formula
C30H48N6O12
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](CC)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H48N6O12/c1-7-15(5)24(35-26(43)19(13-22(40)41)33-25(42)18(12-21(38)39)31-16(6)37)28(45)34-23(14(3)4)29(46)36-11-9-10-20(36)27(44)32-17(8-2)30(47)48/h14-15,17-20,23-24H,7-13H2,1-6H3,(H,31,37)(H,32,44)(H,33,42)(H,34,45)(H,35,43)(H,38,39)(H,40,41)(H,47,48)/t15-,17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
UYUNYRJYZVLEJC-ZFPQVJPASA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxypropyl]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

2
References

0
Patents

684.333 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.34028 246.7
[M+Na]+ 707.32222 242.3
[M-H]- 683.32572 251.0
[M+NH4]+ 702.36682 248.1
[M+K]+ 723.29616 239.8
[M+H-H2O]+ 667.33026 225.6
[M+HCOO]- 729.33120 249.1
[M+CH3COO]- 743.34685 286.4
[M+Na-2H]- 705.30767 277.6
[M]+ 684.33245 278.3
[M]- 684.33355 278.3
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.