CID 492511

Ac-asp-thr-glu-asp-val-val-pro-azanval-phenyl ester

Structural Information

Molecular Formula
C44H65N9O17
SMILES
CCCN(C(=O)OC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C44H65N9O17/c1-8-18-53(44(69)70-26-13-10-9-11-14-26)51-40(65)30-15-12-19-52(30)43(68)35(23(4)5)49-41(66)34(22(2)3)48-39(64)29(21-33(60)61)47-37(62)27(16-17-31(56)57)46-42(67)36(24(6)54)50-38(63)28(20-32(58)59)45-25(7)55/h9-11,13-14,22-24,27-30,34-36,54H,8,12,15-21H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t24-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
NRDWCPRAYPDIAV-VTUJZGCMSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[phenoxycarbonyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

991.4498 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.45708 305.4
[M+Na]+ 1014.4390 295.9
[M-H]- 990.44252 313.8
[M+NH4]+ 1009.4836 305.7
[M+K]+ 1030.4130 294.7
[M+H-H2O]+ 974.44706 279.4
[M+HCOO]- 1036.4480 305.1
[M+CH3COO]- 1050.4637 306.7
[M+Na-2H]- 1012.4245 342.7
[M]+ 991.44925 336.4
[M]- 991.45035 336.4
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.