CID 5482039

H-ala-pro-ile-thr-ala-oh

Structural Information

Molecular Formula
C21H37N5O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N
InChI
InChI=1S/C21H37N5O7/c1-6-10(2)15(24-17(28)14-8-7-9-26(14)20(31)11(3)22)18(29)25-16(13(5)27)19(30)23-12(4)21(32)33/h10-16,27H,6-9,22H2,1-5H3,(H,23,30)(H,24,28)(H,25,29)(H,32,33)/t10-,11-,12-,13+,14-,15-,16-/m0/s1
InChIKey
MZZSRMGUVHMYAU-XXXYLRJTSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

471.2693 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.27658 213.2
[M+Na]+ 494.25852 224.7
[M-H]- 470.26202 221.9
[M+NH4]+ 489.30312 218.0
[M+K]+ 510.23246 211.7
[M+H-H2O]+ 454.26656 205.4
[M+HCOO]- 516.26750 193.2
[M+CH3COO]- 530.28315 246.6
[M+Na-2H]- 492.24397 199.6
[M]+ 471.26875 196.8
[M]- 471.26985 196.8
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.