CID 492516

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-trifluoromethyl phenyl

Structural Information

Molecular Formula
C45H64F3N9O16
SMILES
CCCN(C(=O)C1=CC=C(C=C1)C(F)(F)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/C45H64F3N9O16/c1-8-17-57(43(72)25-11-13-26(14-12-25)45(46,47)48)55-40(69)30-10-9-18-56(30)44(73)35(22(4)5)53-41(70)34(21(2)3)52-39(68)29(20-33(64)65)51-37(66)27(15-16-31(60)61)50-42(71)36(23(6)58)54-38(67)28(19-32(62)63)49-24(7)59/h11-14,21-23,27-30,34-36,58H,8-10,15-20H2,1-7H3,(H,49,59)(H,50,71)(H,51,66)(H,52,68)(H,53,70)(H,54,67)(H,55,69)(H,60,61)(H,62,63)(H,64,65)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
VCUZIINFCYWRJH-XZGQIACESA-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-[[propyl-[4-(trifluoromethyl)benzoyl]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

1043.4423 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1044.4496 311.4
[M+Na]+ 1066.4315 303.1
[M-H]- 1042.4350 320.6
[M+NH4]+ 1061.4761 312.2
[M+K]+ 1082.4055 300.3
[M+H-H2O]+ 1026.4396 285.4
[M+HCOO]- 1088.4405 311.4
[M+CH3COO]- 1102.4562 312.9
[M+Na-2H]- 1064.4170 349.7
[M]+ 1043.4418 343.5
[M]- 1043.4428 343.5
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.