CID 451605

H-thr-thr-asn-tyr-thr-nh2

Structural Information

Molecular Formula
C25H39N7O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O
InChI
InChI=1S/C25H39N7O10/c1-10(33)18(27)24(41)32-20(12(3)35)25(42)30-16(9-17(26)37)22(39)29-15(8-13-4-6-14(36)7-5-13)23(40)31-19(11(2)34)21(28)38/h4-7,10-12,15-16,18-20,33-36H,8-9,27H2,1-3H3,(H2,26,37)(H2,28,38)(H,29,39)(H,30,42)(H,31,40)(H,32,41)/t10-,11-,12-,15+,16+,18+,19+,20+/m1/s1
InChIKey
BDGWHPWCTQJJRX-CPXLMRBJSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.2758 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.28308 237.6
[M+Na]+ 620.26502 234.9
[M-H]- 596.26852 241.1
[M+NH4]+ 615.30962 239.9
[M+K]+ 636.23896 234.1
[M+H-H2O]+ 580.27306 217.1
[M+HCOO]- 642.27400 241.0
[M+CH3COO]- 656.28965 277.3
[M+Na-2H]- 618.25047 275.7
[M]+ 597.27525 274.0
[M]- 597.27635 274.0
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.