CID 492358

Ac-ddivp-nva-nhch3

Structural Information

Molecular Formula
C32H53N7O11
SMILES
CCC[C@@H](C(=O)NC)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/C32H53N7O11/c1-8-11-19(27(45)33-7)35-30(48)22-12-10-13-39(22)32(50)25(16(3)4)37-31(49)26(17(5)9-2)38-29(47)21(15-24(43)44)36-28(46)20(14-23(41)42)34-18(6)40/h16-17,19-22,25-26H,8-15H2,1-7H3,(H,33,45)(H,34,40)(H,35,48)(H,36,46)(H,37,49)(H,38,47)(H,41,42)(H,43,44)/t17-,19-,20-,21+,22-,25-,26-/m0/s1
InChIKey
SGPGQDVBRIGSQC-MRPWDGRQSA-N
Compound name
(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.3803 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.38758 256.1
[M+Na]+ 734.36952 251.8
[M-H]- 710.37302 260.4
[M+NH4]+ 729.41412 257.6
[M+K]+ 750.34346 249.6
[M+H-H2O]+ 694.37756 234.7
[M+HCOO]- 756.37850 258.4
[M+CH3COO]- 770.39415 295.4
[M+Na-2H]- 732.35497 288.7
[M]+ 711.37975 289.7
[M]- 711.38085 289.7
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.