CID 91936941

Acetyl tetrapeptide-11

Structural Information

Molecular Formula
C27H38N4O7
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)C
InChI
InChI=1S/C27H38N4O7/c1-16(2)14-21(27(37)38)29-24(34)20(15-18-8-10-19(33)11-9-18)28-25(35)22-6-4-13-31(22)26(36)23-7-5-12-30(23)17(3)32/h8-11,16,20-23,33H,4-7,12-15H2,1-3H3,(H,28,35)(H,29,34)(H,37,38)/t20-,21-,22-,23-/m0/s1
InChIKey
KQEQPUBSXXOUGC-MLCQCVOFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

464
Patents

530.27405 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.28133 223.7
[M+Na]+ 553.26327 219.1
[M-H]- 529.26677 227.0
[M+NH4]+ 548.30787 226.5
[M+K]+ 569.23721 219.4
[M+H-H2O]+ 513.27131 215.5
[M+HCOO]- 575.27225 231.9
[M+CH3COO]- 589.28790 248.6
[M+Na-2H]- 551.24872 210.8
[M]+ 530.27350 219.5
[M]- 530.27460 219.5
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

patents stripe