CID 129903251

2-[[3-[[(2s)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-acetamido-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-2-oxo-butanoyl]amino]acetic acid hydrochloride

Structural Information

Molecular Formula
C27H47N7O10
SMILES
CCC(C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C27H47N7O10/c1-7-13(2)20(33-24(41)18(32-17(6)36)10-8-9-11-28)25(42)34-21(16(5)35)26(43)31-15(4)23(40)30-14(3)22(39)27(44)29-12-19(37)38/h13-16,18,20-21,35H,7-12,28H2,1-6H3,(H,29,44)(H,30,40)(H,31,43)(H,32,36)(H,33,41)(H,34,42)(H,37,38)/t13?,14?,15-,16+,18-,20-,21-/m0/s1
InChIKey
ZIPCROAUZDKNCO-BDNDWVCMSA-N
Compound name
2-[[3-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-2-oxobutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.33844 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34572 242.7
[M+Na]+ 652.32766 238.8
[M-H]- 628.33116 246.3
[M+NH4]+ 647.37226 244.5
[M+K]+ 668.30160 235.9
[M+H-H2O]+ 612.33570 223.2
[M+HCOO]- 674.33664 245.6
[M+CH3COO]- 688.35229 284.8
[M+Na-2H]- 650.31311 281.1
[M]+ 629.33789 277.6
[M]- 629.33899 277.6
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

No patent data available for this compound.