CID 482169

H-ala-pro-ile-thr-ala-tyr-ser-oh

Structural Information

Molecular Formula
C33H51N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N
InChI
InChI=1S/C33H51N7O11/c1-6-16(2)25(38-29(46)24-8-7-13-40(24)32(49)17(3)34)30(47)39-26(19(5)42)31(48)35-18(4)27(44)36-22(14-20-9-11-21(43)12-10-20)28(45)37-23(15-41)33(50)51/h9-12,16-19,22-26,41-43H,6-8,13-15,34H2,1-5H3,(H,35,48)(H,36,44)(H,37,45)(H,38,46)(H,39,47)(H,50,51)/t16-,17-,18-,19+,22-,23-,24-,25-,26-/m0/s1
InChIKey
MGPIFRDUDFWOHQ-ZTEORLCTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.3647 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.37198 260.3
[M+Na]+ 744.35392 257.3
[M-H]- 720.35742 264.5
[M+NH4]+ 739.39852 262.3
[M+K]+ 760.32786 256.3
[M+H-H2O]+ 704.36196 237.7
[M+HCOO]- 766.36290 262.9
[M+CH3COO]- 780.37855 265.8
[M+Na-2H]- 742.33937 292.6
[M]+ 721.36415 295.5
[M]- 721.36525 295.5
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

No patent data available for this compound.