CID 497056

Ac-val-orn-ala-gly-pro-ile-ala-nh2

Structural Information

Molecular Formula
C31H55N9O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C31H55N9O8/c1-8-17(4)25(31(48)35-18(5)26(33)43)39-29(46)22-12-10-14-40(22)23(42)15-34-27(44)19(6)36-28(45)21(11-9-13-32)38-30(47)24(16(2)3)37-20(7)41/h16-19,21-22,24-25H,8-15,32H2,1-7H3,(H2,33,43)(H,34,44)(H,35,48)(H,36,45)(H,37,41)(H,38,47)(H,39,46)/t17-,18-,19-,21-,22-,24-,25-/m0/s1
InChIKey
CWURWBNXKSFBQN-PPGBDMEFSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-aminopentanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.41736 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.42464 259.9
[M+Na]+ 704.40658 256.4
[M-H]- 680.41008 263.1
[M+NH4]+ 699.45118 261.8
[M+K]+ 720.38052 256.3
[M+H-H2O]+ 664.41462 238.7
[M+HCOO]- 726.41556 262.3
[M+CH3COO]- 740.43121 299.4
[M+Na-2H]- 702.39203 295.0
[M]+ 681.41681 297.4
[M]- 681.41791 297.4
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.