CID 466961

Ac-leu-asn-phe(hea)pro-ile-val-nh2

Structural Information

Molecular Formula
C38H62N8O8
SMILES
CC[C@H](C)C(C(=O)NC(C(C)C)C(=O)N)NC(=O)C1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)(C)C)NC(=O)C)O
InChI
InChI=1S/C38H62N8O8/c1-9-22(4)31(36(53)44-30(21(2)3)33(40)50)45-35(52)27-16-13-17-46(27)20-28(48)25(18-24-14-11-10-12-15-24)42-34(51)26(19-29(39)49)43-37(54)32(38(6,7)8)41-23(5)47/h10-12,14-15,21-22,25-28,30-32,48H,9,13,16-20H2,1-8H3,(H2,39,49)(H2,40,50)(H,41,47)(H,42,51)(H,43,54)(H,44,53)(H,45,52)/t22-,25-,26-,27?,28+,30?,31?,32+/m0/s1
InChIKey
VTSORSBDBQEHPP-XXOXCUAWSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3,3-dimethylbutanoyl]amino]-N-[(2S,3R)-4-[2-[[(3S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.46906 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.47634 268.9
[M+Na]+ 781.45828 267.9
[M-H]- 757.46178 274.0
[M+NH4]+ 776.50288 271.9
[M+K]+ 797.43222 265.0
[M+H-H2O]+ 741.46632 245.8
[M+HCOO]- 803.46726 272.3
[M+CH3COO]- 817.48291 308.9
[M+Na-2H]- 779.44373 303.8
[M]+ 758.46851 310.4
[M]- 758.46961 310.4
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.