CID 500565

Schembl7420518

Structural Information

Molecular Formula
C39H58N6O13
SMILES
CCC(C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C39H58N6O13/c1-8-24(20-46)40-35(55)26(17-21(2)3)44-38(58)33(39(5,6)7)45-37(57)27(18-23-12-10-9-11-22(23)4)43-34(54)25(13-15-30(48)49)42-36(56)28(19-32(52)53)41-29(47)14-16-31(50)51/h9-12,20-21,24-28,33H,8,13-19H2,1-7H3,(H,40,55)(H,41,47)(H,42,56)(H,43,54)(H,44,58)(H,45,57)(H,48,49)(H,50,51)(H,52,53)/t24?,25-,26-,27-,28-,33+/m0/s1
InChIKey
MIPKIHVPIQRVQE-SIBQVGNPSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxobutan-2-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

818.4062 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.41348 266.8
[M+Na]+ 841.39542 263.5
[M-H]- 817.39892 273.4
[M+NH4]+ 836.44002 269.0
[M+K]+ 857.36936 256.7
[M+H-H2O]+ 801.40346 244.9
[M+HCOO]- 863.40440 269.7
[M+CH3COO]- 877.42005 312.0
[M+Na-2H]- 839.38087 305.6
[M]+ 818.40565 302.1
[M]- 818.40675 302.1
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

patents stripe