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

233
Patents

509.3074 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.314676 217.2
[M+Na]+ 532.296618 211.2
[M-H]- 508.300124 214.6
[M+NH4]+ 527.341223 214.2
[M+K]+ 548.270558 212.6
[M+H-H2O]+ 492.304660 205.6
[M+HCOO]- 554.305601 198.2
[M+CH3COO]- 568.321251 260.0
[M+Na-2H]- 530.282066 251.9
[M]+ 509.30685142 211.6
[M]- 509.30794858 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