CID 11752568

Acetyl tetrapeptide-3

Structural Information

Molecular Formula
C22H39N9O5
SMILES
CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N
InChI
InChI=1S/C22H39N9O5/c1-14(32)29-17(7-3-5-9-24)21(35)27-12-19(33)30-18(10-15-11-26-13-28-15)22(36)31-16(20(25)34)6-2-4-8-23/h11,13,16-18H,2-10,12,23-24H2,1H3,(H2,25,34)(H,26,28)(H,27,35)(H,29,32)(H,30,33)(H,31,36)/t16-,17-,18-/m0/s1
InChIKey
RRJOMESUBQAYOA-BZSNNMDCSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

307
Patents

509.3074 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.31468 217.2
[M+Na]+ 532.29662 211.2
[M-H]- 508.30012 214.6
[M+NH4]+ 527.34122 214.2
[M+K]+ 548.27056 212.6
[M+H-H2O]+ 492.30466 205.6
[M+HCOO]- 554.30560 198.2
[M+CH3COO]- 568.32125 260.0
[M+Na-2H]- 530.28207 251.9
[M]+ 509.30685 211.6
[M]- 509.30795 211.6
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