CID 451610

H-thr-thr-asn-tyr-abu-oh

Structural Information

Molecular Formula
C25H38N6O10
SMILES
CC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C25H38N6O10/c1-4-15(25(40)41)28-21(36)16(9-13-5-7-14(34)8-6-13)29-22(37)17(10-18(26)35)30-24(39)20(12(3)33)31-23(38)19(27)11(2)32/h5-8,11-12,15-17,19-20,32-34H,4,9-10,27H2,1-3H3,(H2,26,35)(H,28,36)(H,29,37)(H,30,39)(H,31,38)(H,40,41)/t11-,12-,15+,16+,17+,19+,20+/m1/s1
InChIKey
SIDAAPWESWGTRF-QJYAINQKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.26495 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27223 233.3
[M+Na]+ 605.25417 231.5
[M-H]- 581.25767 236.3
[M+NH4]+ 600.29877 235.6
[M+K]+ 621.22811 229.2
[M+H-H2O]+ 565.26221 213.2
[M+HCOO]- 627.26315 237.0
[M+CH3COO]- 641.27880 270.9
[M+Na-2H]- 603.23962 269.4
[M]+ 582.26440 268.1
[M]- 582.26550 268.1
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.