CID 3011833

Schembl7209906

Structural Information

Molecular Formula
C39H58N6O13S
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSC)C=O)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C39H58N6O13S/c1-21(2)16-26(35(55)40-24(19-46)20-59-7)44-38(58)33(39(4,5)6)45-37(57)27(17-23-11-9-8-10-22(23)3)43-34(54)25(12-14-30(48)49)42-36(56)28(18-32(52)53)41-29(47)13-15-31(50)51/h8-11,19,21,24-28,33H,12-18,20H2,1-7H3,(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-/m1/s1
InChIKey
BAZSJDNNCWJHFO-OFUIRXJZSA-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-[[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]amino]-1-oxopentan-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

1
References

5
Patents

850.37823 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.38551 270.2
[M+Na]+ 873.36745 268.8
[M-H]- 849.37095 277.5
[M+NH4]+ 868.41205 273.4
[M+K]+ 889.34139 261.0
[M+H-H2O]+ 833.37549 249.4
[M+HCOO]- 895.37643 274.0
[M+CH3COO]- 909.39208 314.1
[M+Na-2H]- 871.35290 309.5
[M]+ 850.37768 310.5
[M]- 850.37878 310.5
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