CID 492520

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-fluorosulfonylphenyl

Structural Information

Molecular Formula
C44H64FN9O18S
SMILES
CCCN(C(=O)C1=CC=C(C=C1)S(=O)(=O)F)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/C44H64FN9O18S/c1-8-17-54(43(69)25-11-13-26(14-12-25)73(45,71)72)52-40(66)30-10-9-18-53(30)44(70)35(22(4)5)50-41(67)34(21(2)3)49-39(65)29(20-33(61)62)48-37(63)27(15-16-31(57)58)47-42(68)36(23(6)55)51-38(64)28(19-32(59)60)46-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
QXULOGYJVMSJSZ-XZGQIACESA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(4-fluorosulfonylbenzoyl)-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

1057.4073 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.4146 304.9
[M+Na]+ 1080.3965 297.4
[M-H]- 1056.4000 314.9
[M+NH4]+ 1075.4411 306.3
[M+K]+ 1096.3705 294.3
[M+H-H2O]+ 1040.4046 280.2
[M+HCOO]- 1102.4055 305.6
[M+CH3COO]- 1116.4212 307.2
[M+Na-2H]- 1078.3820 343.7
[M]+ 1057.4068 338.7
[M]- 1057.4078 338.7
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.