CID 452610

Ac-glu-asn-tyr-pro-ile-nh2

Structural Information

Molecular Formula
C31H45N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C31H45N7O10/c1-4-16(2)26(27(33)44)37-30(47)23-6-5-13-38(23)31(48)22(14-18-7-9-19(40)10-8-18)36-29(46)21(15-24(32)41)35-28(45)20(34-17(3)39)11-12-25(42)43/h7-10,16,20-23,26,40H,4-6,11-15H2,1-3H3,(H2,32,41)(H2,33,44)(H,34,39)(H,35,45)(H,36,46)(H,37,47)(H,42,43)/t16-,20-,21-,22-,23-,26-/m0/s1
InChIKey
ROKCFSJFVOIVEP-QRQQIBINSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.3228 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.33008 251.6
[M+Na]+ 698.31202 249.8
[M-H]- 674.31552 254.7
[M+NH4]+ 693.35662 253.7
[M+K]+ 714.28596 248.5
[M+H-H2O]+ 658.32006 229.8
[M+HCOO]- 720.32100 254.6
[M+CH3COO]- 734.33665 289.1
[M+Na-2H]- 696.29747 282.5
[M]+ 675.32225 286.0
[M]- 675.32335 286.0
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.