CID 492241

Ac-ddivp-nva-nh2

Structural Information

Molecular Formula
C31H51N7O11
SMILES
CCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H51N7O11/c1-7-10-18(26(32)44)34-29(47)21-11-9-12-38(21)31(49)24(15(3)4)36-30(48)25(16(5)8-2)37-28(46)20(14-23(42)43)35-27(45)19(13-22(40)41)33-17(6)39/h15-16,18-21,24-25H,7-14H2,1-6H3,(H2,32,44)(H,33,39)(H,34,47)(H,35,45)(H,36,48)(H,37,46)(H,40,41)(H,42,43)/t16-,18-,19-,20+,21-,24-,25-/m0/s1
InChIKey
LKZPRJWWNJWWRW-VJDGMENDSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

697.3647 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.37198 253.5
[M+Na]+ 720.35392 249.2
[M-H]- 696.35742 257.7
[M+NH4]+ 715.39852 255.1
[M+K]+ 736.32786 247.5
[M+H-H2O]+ 680.36196 232.2
[M+HCOO]- 742.36290 255.9
[M+CH3COO]- 756.37855 293.4
[M+Na-2H]- 718.33937 286.0
[M]+ 697.36415 287.1
[M]- 697.36525 287.1
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.